Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF1 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1478,-1.7746,.0832;-2.3922,-1.1192,.154;-.3832,-1.4138,1.2166;-1.3825,-3.1582,.1184;-.3942,-1.3815,-1.094;-.8208,-1.6597,-1.9113;2.1277,1.7365,1.3971;.1241,1.6399,.3613;2.6372,-.3829,-1.505;-.0684,1.3933,-1.3525;-.9796,1.7454,-1.4672;2.8004,1.4279,-1.5147;2.9651,1.5134,-.5527;-.1786,.4229,-1.3207;1.849,1.5938,-1.5977;.151,1.7005,1.3461;.1098,.7781,1.6254;3.06,1.5028,1.2614;3.0581,.5274,1.3531;2.4823,-1.3416,-1.3748;1.5146,-1.4215,-1.3351;-2.6426,2.092,1.3508;-2.9458,1.1849,1.4592;-1.672,2.0245,1.4378;-2.675,2.2173,-1.3997;-2.7308,2.2273,-.4192;-3.0892,1.3841,-1.6467;2.828,-1.2712,1.3396;2.7687,-1.36,.3618;1.9101,-1.3315,1.6234; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229261/Gau-32515.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229261/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 21 16 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4083 1.414 1.4038 1.452 0.9629 1.8314 1.9243 1.9777 0.9706 1.7422 0.987 1.8181 0.9798 0.9836 0.9771 1.9434 1.7612 0.9797 0.9694 1.8166 0.9647 1.8538 0.9797 1.8133 0.9718 1.7602 0.9625 0.9768 1.7773 0.9822 0.9628 0.9835 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 6 14 16 8 8 8 11 11 14 9 9 13 10 7 7 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 7 10 10 10 10 10 10 12 12 12 15 16 16 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 21 14 21 21 18 11 14 15 14 15 15 13 15 15 12 8 17 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 108.5854 108.0425 111.9299 108.7711 107.465 111.958 112.3284 115.3502 127.6469 103.3982 109.0965 83.5804 162.1783 99.5756 96.9447 90.0254 104.7676 149.5855 102.5817 95.5548 94.7514 103.5348 160.0413 93.1015 93.0161 103.2413 91.9056 96.3623 95.048 102.9898 95.6904 104.0769 96.637 96.9422 103.7572 99.6923 98.2359 95.4891 99.9278 103.9147 96.0048 100.4237 103.2908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 12 10 12 5 7 18 5 16 22 20 10 12 10 12 5 7 18 5 16 22 20 8 9 11 13 14 16 19 21 24 26 29 8 9 11 13 14 16 19 21 24 26 29 16 20 25 18 10 24 28 20 22 25 28 16 20 25 18 10 24 28 20 22 25 28 1 2 1 1 9 8 8 7 1 1 1 1 2 1 1 9 8 8 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9568 171.3079 171.4215 180.7306 185.0071 171.4161 172.3689 171.5306 173.1424 174.7239 182.9632 186.0026 173.9137 179.9734 185.2617 190.8271 176.4736 180.2748 185.5009 183.8838 186.4524 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 21 21 21 1 1 6 6 14 14 18 18 16 16 11 11 11 14 14 14 15 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 11 14 9 13 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 10 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 16 16 18 18 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 15 15 15 15 15 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 6 14 21 6 14 21 6 14 21 8 11 15 8 11 15 8 11 15 9 29 9 29 9 29 8 17 13 19 7 17 24 7 17 24 7 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 12 12 12 10 10 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 27 -65.4697 52.6797 154.756 175.3964 -66.4543 35.622 56.0181 174.1674 -83.7563 37.2783 -63.6196 128.141 160.4814 59.5835 -108.656 -91.338 167.7641 -0.4754 -115.962 -18.4815 100.904 -161.6156 -0.3466 97.1339 -54.025 49.4229 57.9883 -39.0499 -157.2179 108.5872 12.2319 96.9806 2.7858 -93.5696 -5.8361 -100.0309 163.6137 -10.1432 -114.6084 87.8624 -16.6028 -110.1349 145.3999 -98.7086 4.5509 -3.584 99.6755 97.2357 -0.3319 -6.5567 -104.1242 60.3568 169.5857 -36.7654 37.4988 -59.3883 92.8572 -7.641 -10.3514 -110.8496 95.3718 -8.7068 -0.0087 -104.0874 2.85 103.9368 -101.7878 -0.7009 -93.0593 7.3215 11.8876 112.2684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1056.4726298027 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.83D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00132 0.00343 0.00370 0.00454 0.00547 0.00615 0.00652 0.00741 0.00889 0.01034 0.01147 0.01349 0.01661 0.01804 0.02138 0.02275 0.02605 0.03113 0.03250 0.03448 0.03566 0.03723 0.04012 0.04077 0.04240 0.04596 0.04772 0.04919 0.05036 0.05209 0.05403 0.05453 0.05714 0.05768 0.05934 0.06080 0.06147 0.06302 0.06388 0.06500 0.06697 0.06834 0.07182 0.07278 0.07484 0.07645 0.07853 0.08017 0.08158 0.08716 0.09106 0.09377 0.10029 0.10676 0.11118 0.12064 0.14361 0.15537 0.24010 0.24929 0.27265 0.30040 0.34439 0.39554 0.41361 0.43344 0.45179 0.47531 0.47960 0.48759 0.49488 0.50086 0.50669 0.51290 0.51424 0.51719 0.54406 0.54797 0.54898 0.55002 0.55566 0.58094 0.69277 -1.55579929e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.70822 2.71137 2.66884 2.72497 1.82367 3.42688 3.49622 3.61450 1.84590 3.45639 1.85832 3.51208 1.85253 1.85469 1.85337 3.51901 3.42756 1.85253 1.84404 3.51735 1.83592 3.68074 1.85303 3.51113 1.84928 3.43088 1.83688 1.84474 3.40320 1.85989 1.82376 1.85818 1.83195 1.87477 1.88095 1.95446 1.89231 1.88956 1.96872 1.94686 2.09151 2.12341 1.87939 1.89215 1.47493 2.87116 1.72672 1.62119 1.50681 1.84279 2.57456 1.85239 1.67252 1.61380 1.81378 2.86662 1.64638 1.60560 1.79364 1.54376 1.52290 1.62225 1.80232 1.68212 1.81709 1.69572 1.63739 1.79923 1.78264 1.70765 1.62516 1.93191 1.83687 1.66957 1.71888 1.79119 2.94546 2.99213 3.00956 2.97014 3.06929 3.19014 2.98516 3.03973 2.82795 3.04851 2.97580 3.17328 3.23362 2.99095 3.14912 3.23263 3.13929 3.08388 3.14021 3.27021 3.31803 3.27001 -1.14603 1.07188 2.86864 3.07353 -0.99175 0.80501 0.97949 -3.08579 -1.28903 0.47026 -1.26289 1.97364 2.74408 1.01093 -2.03572 -1.66874 2.88130 -0.16535 -1.99074 -0.28752 1.97711 -2.60285 0.11957 1.82280 -0.95223 0.84490 0.98050 -0.71706 -2.71900 1.94464 0.43062 1.72060 0.10105 -1.41297 -0.13241 -1.75196 3.01721 -0.59652 -2.45055 1.03602 -0.81801 -2.11253 2.31663 -1.71683 0.08727 -0.09809 1.70602 1.61175 -0.03512 -0.20320 -1.85008 1.22144 2.98247 -0.38338 0.53374 -1.15269 1.42421 -0.36151 -0.38390 -2.16962 1.65549 -0.14491 0.02631 -1.77409 0.08930 1.81358 -1.72972 -0.00544 -1.12845 0.80719 0.69332 2.62895 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00010 0.00002 0.00000 0.00004 -0.00001 -0.00049 0.00013 -0.00004 -0.00001 0.00047 -0.00001 -0.00009 0.00001 -0.00002 0.00003 0.00026 0.00008 -0.00002 -0.00002 0.00014 0.00000 0.00007 -0.00002 0.00022 0.00001 -0.00009 -0.00001 -0.00003 -0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00011 -0.00013 -0.00006 -0.00002 0.00001 0.00009 0.00036 -0.00016 0.00004 -0.00039 0.00008 0.00028 -0.00025 -0.00001 0.00027 0.00005 -0.00005 0.00006 -0.00019 -0.00005 0.00014 -0.00018 -0.00030 0.00000 -0.00006 -0.00003 0.00007 -0.00001 0.00002 -0.00028 -0.00010 0.00021 0.00037 0.00005 -0.00007 -0.00005 -0.00003 -0.00047 -0.00017 0.00009 -0.00001 0.00026 0.00021 -0.00007 -0.00002 0.00011 -0.00013 -0.00006 -0.00001 -0.00006 -0.00003 -0.00003 -0.00026 -0.00034 0.00014 0.00002 -0.00013 -0.00007 -0.00001 0.00007 0.00003 -0.00000 0.00007 0.00003 0.00000 0.00012 0.00008 0.00005 0.00016 0.00027 -0.00019 0.00010 0.00021 -0.00025 0.00016 0.00027 -0.00019 0.00014 0.00021 0.00002 0.00009 0.00002 0.00009 -0.00007 -0.00013 -0.00012 0.00002 -0.00048 -0.00025 -0.00011 -0.00054 -0.00031 -0.00017 -0.00031 -0.00008 0.00007 -0.00002 -0.00021 -0.00001 -0.00020 0.00107 0.00088 -0.00011 -0.00013 0.00017 0.00015 0.00012 0.00012 0.00005 0.00005 0.00120 0.00035 0.00126 -0.00093 -0.00099 0.00002 0.00030 0.00008 0.00035 -0.00013 -0.00009 0.00017 0.00022 -0.00006 -0.00011 -0.00003 -0.00009 -0.00005 0.00041 -0.00010 0.00036 -0.00002 -0.00003 -0.00008 0.00011 -0.00000 0.00047 0.00001 -0.00011 0.00002 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0.00022 0.00006 0.00014 0.00018 0.00002 0.00013 0.00018 0.00002 0.00023 0.00031 0.00029 0.00037 0.00016 0.00025 0.00009 0.00006 0.00001 -0.00001 0.00016 -0.00003 0.00018 -0.00002 0.00009 0.00029 0.00003 -0.00033 -0.00019 -0.00029 -0.00011 -0.00019 -0.00001 0.00020 0.00023 0.00016 0.00019 -0.00024 -0.00032 -0.00023 -0.00031 -0.00006 -0.00041 -0.00013 -0.00048 -0.00011 -0.00000 -0.00008 0.00015 -0.00001 -0.00003 0.00014 -0.00015 0.00001 -0.00001 0.00002 -0.00011 0.00001 -0.00002 -0.00000 0.00030 0.00006 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00006 -0.00000 0.00026 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00006 -0.00000 -0.00014 0.00026 -0.00013 -0.00002 0.00000 0.00014 -0.00006 0.00009 -0.00037 0.00011 0.00022 -0.00024 -0.00013 0.00022 0.00003 -0.00013 0.00022 -0.00025 -0.00012 0.00022 -0.00004 -0.00027 -0.00002 0.00001 -0.00004 0.00004 0.00015 -0.00005 -0.00046 -0.00003 0.00023 0.00005 0.00001 0.00015 -0.00011 -0.00008 -0.00036 0.00021 0.00004 0.00000 0.00033 0.00043 -0.00005 -0.00023 0.00027 -0.00024 -0.00019 -0.00009 -0.00020 -0.00015 -0.00001 -0.00011 -0.00020 0.00015 -0.00000 0.00014 -0.00030 0.00045 0.00024 -0.00009 -0.00000 0.00025 -0.00008 0.00001 0.00030 -0.00003 0.00005 0.00051 0.00053 0.00016 0.00014 0.00016 -0.00021 0.00017 0.00019 -0.00018 0.00029 0.00034 -0.00001 0.00004 0.00015 0.00020 -0.00030 -0.00043 0.00008 0.00014 -0.00030 -0.00003 -0.00004 -0.00041 -0.00013 -0.00014 -0.00018 0.00010 0.00009 0.00021 0.00010 0.00028 0.00017 0.00123 0.00113 -0.00002 -0.00007 0.00018 0.00013 0.00028 0.00008 0.00023 0.00004 0.00129 0.00064 0.00129 -0.00126 -0.00118 -0.00027 0.00019 -0.00011 0.00035 0.00007 0.00014 0.00033 0.00040 -0.00030 -0.00043 -0.00026 -0.00040 -0.00011 -0.00000 -0.00023 -0.00012 2.70811 2.71136 2.66876 2.72512 1.82366 3.42685 3.49637 3.61435 1.84591 3.45638 1.85835 3.51197 1.85254 1.85467 1.85336 3.51931 3.42762 1.85253 1.84403 3.51733 1.83596 3.68077 1.85301 3.51118 1.84928 3.43114 1.83687 1.84471 3.40318 1.85987 1.82375 1.85816 1.83199 1.87476 1.88103 1.95446 1.89230 1.88956 1.96866 1.94685 2.09137 2.12367 1.87926 1.89213 1.47493 2.87130 1.72666 1.62128 1.50644 1.84290 2.57478 1.85215 1.67239 1.61402 1.81381 2.86649 1.64659 1.60535 1.79352 1.54398 1.52286 1.62199 1.80229 1.68213 1.81705 1.69576 1.63755 1.79918 1.78218 1.70762 1.62539 1.93196 1.83688 1.66973 1.71877 1.79111 2.94510 2.99234 3.00960 2.97014 3.06963 3.19057 2.98511 3.03950 2.82821 3.04827 2.97562 3.17318 3.23342 2.99080 3.14911 3.23252 3.13909 3.08402 3.14021 3.27035 3.31773 3.27046 -1.14579 1.07179 2.86863 3.07378 -0.99183 0.80502 0.97978 -3.08582 -1.28898 0.47077 -1.26237 1.97380 2.74422 1.01109 -2.03593 -1.66857 2.88148 -0.16553 -1.99045 -0.28718 1.97711 -2.60281 0.11972 1.82299 -0.95253 0.84447 0.98059 -0.71692 -2.71930 1.94461 0.43058 1.72019 0.10092 -1.41311 -0.13259 -1.75186 3.01730 -0.59632 -2.45045 1.03630 -0.81784 -2.11130 2.31775 -1.71686 0.08721 -0.09791 1.70615 1.61203 -0.03504 -0.20297 -1.85004 1.22273 2.98310 -0.38209 0.53249 -1.15388 1.42394 -0.36132 -0.38401 -2.16927 1.65556 -0.14477 0.02664 -1.77369 0.08901 1.81314 -1.72997 -0.00584 -1.12855 0.80718 0.69309 2.62883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.001275 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.661746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 21 16 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4331 1.4348 1.4123 1.442 0.965 1.8134 1.8501 1.9127 0.9768 1.829 0.9834 1.8585 0.9803 0.9815 0.9808 1.8622 1.8138 0.9803 0.9758 1.8613 0.9715 1.9478 0.9806 1.858 0.9786 1.8155 0.972 0.9762 1.8009 0.9842 0.9651 0.9833 0.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 6 14 16 8 8 8 11 11 14 9 9 13 10 7 7 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 7 10 10 10 10 10 10 12 12 12 15 16 16 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 21 14 21 21 18 11 14 15 14 15 15 13 15 15 12 8 17 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 107.4166 107.7705 111.9821 108.4214 108.2638 112.7993 111.5466 119.8347 121.6625 107.6813 108.4122 84.5072 164.5056 98.9339 92.8875 86.3339 105.5841 147.5115 106.1344 95.8282 92.464 103.9222 164.2451 94.3304 91.9938 102.768 88.4509 87.2558 92.9483 103.2653 96.3783 104.1117 97.1576 93.8157 103.0885 102.1375 97.841 93.1148 110.6904 105.2449 95.6595 98.4846 102.6275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 12 10 12 5 7 18 5 16 22 20 10 12 10 12 5 7 18 5 16 22 8 9 11 13 14 16 19 21 24 26 29 8 9 11 13 14 16 19 21 24 26 16 20 25 18 10 24 28 20 22 25 28 16 20 25 18 10 24 28 20 22 25 1 2 1 1 9 8 8 7 1 1 1 1 2 1 1 9 8 8 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.7627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.4364 172.4352 170.1763 175.8576 182.7813 171.037 174.1638 162.0294 174.6669 170.5011 181.8153 185.2727 171.369 180.4313 185.2162 179.8679 176.693 179.9207 187.369 190.1093 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 21 21 21 1 1 6 6 14 14 18 18 16 16 11 11 11 14 14 14 15 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 11 14 9 13 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 10 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 16 16 18 18 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 15 15 15 15 15 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 6 14 21 6 14 21 6 14 21 8 11 15 8 11 15 8 11 15 9 29 9 29 9 29 8 17 13 19 7 17 24 7 17 24 7 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 12 12 12 10 10 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 -65.6627 61.414 164.3608 176.1001 -56.8233 46.1236 56.1205 -176.8028 -73.856 26.9439 -72.3585 113.0814 157.2244 57.9219 -116.6381 -95.6115 165.086 -9.474 -114.0611 -16.4736 113.2803 -149.1323 6.8511 104.4385 -54.5586 48.4094 56.1787 -41.0847 -155.7872 111.4197 24.6729 98.5829 5.7898 -80.957 -7.5865 -100.3797 172.8735 -34.1783 -140.4062 59.3595 -46.8684 -121.0392 132.7329 -98.3673 5.0003 -5.62 97.7477 92.3467 -2.0123 -11.6426 -106.0016 69.9831 170.8828 -21.966 30.5812 -66.0445 81.6014 -20.7128 -21.9957 -124.3099 94.8526 -8.3025 1.5072 -101.6479 5.1168 103.9103 -99.1054 -0.312 -64.6552 46.2483 39.7243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0332337828 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1478,-1.7746,.0832;-2.3922,-1.1192,.154;-.3832,-1.4138,1.2166;-1.3825,-3.1582,.1184;-.3942,-1.3815,-1.094;-.8208,-1.6597,-1.9113;2.1277,1.7365,1.3971;.1241,1.6399,.3613;2.6372,-.3829,-1.505;-.0684,1.3933,-1.3526;-.9796,1.7454,-1.4672;2.8004,1.4278,-1.5147;2.9651,1.5134,-.5527;-.1786,.4229,-1.3207;1.849,1.5938,-1.5977;.151,1.7005,1.3461;.1098,.7781,1.6254;3.06,1.5028,1.2614;3.0581,.5274,1.3531;2.4823,-1.3416,-1.3748;1.5146,-1.4214,-1.3351;-2.6426,2.092,1.3508;-2.9458,1.1849,1.4592;-1.672,2.0245,1.4378;-2.675,2.2173,-1.3997;-2.7308,2.2273,-.4192;-3.0892,1.3841,-1.6467;2.828,-1.2712,1.3396;2.7687,-1.36,.3618;1.9101,-1.3315,1.6234; 0.000000 1.408283 0.000000 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1.943401 2.835673 0.969378 1.531062 2.357716 0.000000 3.918932 3.979873 3.162394 5.240716 3.968648 4.779664 1.977707 0.986967 4.318583 2.724911 3.032290 3.908710 3.399935 2.975274 3.400024 0.000000 3.236709 3.467662 2.283504 4.471235 3.509039 4.395079 2.245589 1.529980 4.187481 3.046086 3.418611 4.185956 3.665745 2.981398 3.752131 0.964664 0.000000 5.462150 6.150422 4.512624 6.539609 5.079247 5.926858 0.970620 3.073835 3.374559 4.078228 4.880843 2.789261 1.816643 4.280401 3.106323 2.916917 3.059618 0.000000 4.960017 5.818534 3.953399 5.901429 4.642292 5.521364 1.526225 3.290854 3.028951 4.224416 5.073554 3.016883 2.147767 4.199572 3.362475 3.134873 2.971448 0.979682 0.000000 3.935836 5.113521 3.864134 4.523936 2.890423 3.361475 4.157356 4.179079 0.979823 3.739842 4.639319 2.791162 3.009972 3.193284 3.011199 4.700267 4.373010 3.920985 3.356540 0.000000 3.037172 4.191916 3.180047 3.677179 1.924318 2.417163 4.220581 3.766057 1.538743 3.229389 4.033309 3.131160 3.365934 2.503769 3.045071 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0.969428 1.524291 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7209,1.8869,.1591;-2.1151,1.7281,-.132;.0115,1.4427,-.9919;-.4729,3.2653,.3414;-.3116,1.0912,1.2899;-.7322,1.3911,2.1051;1.6764,-1.5864,-1.7702;-.266,-1.5689,-.7044;2.4387,-.4534,1.6132;-.4628,-1.6888,1.1101;-1.406,-1.958,1.1437;2.2976,-2.2345,1.1015;2.4908,-2.0811,.1527;-.4625,-.7147,1.2243;1.3232,-2.2148,1.149;-.2139,-1.3187,-1.654;-.1091,-.3536,-1.6163;2.6421,-1.5556,-1.6264;2.8125,-.607,-1.4456;2.4169,.5175,1.747;1.4723,.7515,1.6436;-3.0135,-.6818,-1.3538;-2.8063,.1846,-.9648;-2.1379,-1.0171,-1.6257;-3.1702,-2.2985,.896;-3.2278,-1.7116,.108;-3.7001,-1.8639,1.5755;2.8907,1.1728,-.9179;2.8453,.9898,.0472;1.9787,1.4247,-1.1289; 0.5031411 0.4151908 0.3145535 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.71D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -2.42289444e+00 -6.02321003e-02 5.79244445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.005699857 0.003586059 -0.005578846 -0.008682150 0.005737540 0.000466528 0.005893398 0.004093763 0.007325332 -0.001488374 -0.010848322 -0.000027966 0.003848123 0.002078932 -0.001882980 -0.001076734 -0.001022097 -0.000464682 -0.004238626 0.001322819 0.000626675 0.000081221 0.000105034 -0.001396879 0.000542314 0.001976652 -0.000772672 0.003197164 0.002670924 -0.001426133 0.000127535 0.000147757 -0.000248036 0.002853832 -0.000150938 -0.002094176 0.000918152 0.000640714 0.002054701 -0.000580595 -0.004150415 0.000569086 -0.004831022 0.000402525 -0.000468497 0.000888735 0.002483033 0.001007373 -0.000401237 -0.004459024 0.001227315 0.003105593 0.001572440 -0.000172870 0.000514995 -0.002227852 0.000507553 0.002700705 -0.001817604 -0.000751232 -0.005427477 -0.000631771 0.000511717 -0.001808013 0.003052939 0.000009360 -0.001825644 -0.003665896 0.000627144 0.003804987 0.000017537 0.000492615 -0.000032775 0.002291781 -0.001566507 -0.000195155 0.000383021 0.002146694 -0.001935720 -0.002289944 -0.001775134 0.003238854 0.000133625 0.001526194 -0.000005747 -0.000697929 -0.002084511 -0.004886198 -0.000735304 0.001612834 0.010848322 0.002873975 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59802428781 -1012.59802595249 -0.000001664678 -1012.59802592203 0.000000030466 -1012.59802598794 -0.000000065917 -1012.59802598813 -0.000000000189 -1012.59802598820 -0.000000000073 -1012.59802599 6 1.009317058306e+03 -4.557659628477e+03 1.464656020236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24251.400S Tue Aug 1 18:42:44 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.026369 -0.467862 -0.517567 -0.454354 -0.860812 0.324990 0.379826 0.419316 0.392587 -0.922346 0.475129 -0.768705 0.403886 0.416042 0.364636 -0.729144 0.301571 -0.790527 0.400699 -0.786313 0.386776 -0.699049 0.307017 0.405567 -0.702485 0.399289 0.303517 -0.705036 0.394127 0.302857 -1.00000 -24.64911 -24.64140 -24.63622 -19.12258 -19.12254 -19.12155 -19.12017 -19.11637 -19.11598 -19.11196 -19.11164 -19.11133 -6.85385 -1.19635 -1.15546 -1.14856 -1.02396 -1.01594 -1.01221 -1.00949 -1.00522 -1.00125 -0.99702 -0.99448 -0.98523 -0.57638 -0.54025 -0.53258 -0.52991 -0.52773 -0.52353 -0.52116 -0.51849 -0.51657 -0.51324 -0.49628 -0.49346 -0.43449 -0.42834 -0.42383 -0.41568 -0.41236 -0.40579 -0.40315 -0.40073 -0.39927 -0.39495 -0.38567 -0.38143 -0.37847 -0.36718 -0.35356 -0.32421 -0.32232 -0.31973 -0.31845 -0.31715 -0.31602 -0.31454 -0.31330 -0.30834 -0.00372 0.02546 0.02732 0.03117 0.06599 0.07086 0.07796 0.08273 0.08912 0.11553 0.11923 0.12553 0.12880 0.12999 0.13223 0.13660 0.14635 0.15752 0.16868 0.17119 0.17164 0.17730 0.17814 0.18390 0.18808 0.19938 0.20421 0.20909 0.21624 0.22373 0.22597 0.22919 0.23610 0.23984 0.24420 0.25081 0.25208 0.25638 0.25926 0.26180 0.26572 0.27150 0.27499 0.27666 0.28189 0.28479 0.28646 0.29156 0.29291 0.29911 0.30584 0.31768 0.32139 0.32594 0.33615 0.36640 0.37135 0.37658 0.40051 0.40491 0.41624 0.43418 0.43904 0.45508 0.46112 0.47627 0.48374 0.49354 0.50176 0.51071 0.51647 0.53044 0.53922 0.54390 0.54851 0.55356 0.56240 0.57178 0.57647 0.58445 0.59036 0.59202 0.60628 0.61658 0.64680 0.65380 0.65576 0.67243 0.67920 0.68326 0.69439 0.69561 0.71613 0.78665 0.93324 0.96468 0.97131 0.97367 0.98337 0.98847 0.99769 1.00291 1.01037 1.02911 1.03863 1.04592 1.05523 1.05709 1.06444 1.06698 1.07055 1.07742 1.08133 1.09568 1.09992 1.11118 1.12447 1.14293 1.15590 1.17741 1.18329 1.19398 1.20614 1.23409 1.25627 1.26733 1.28602 1.29478 1.29602 1.30298 1.30949 1.32753 1.33644 1.34580 1.36238 1.36949 1.37410 1.38012 1.38909 1.39477 1.39783 1.40558 1.41125 1.42990 1.43660 1.43879 1.44463 1.45641 1.46983 1.48099 1.48498 1.48961 1.49815 1.50375 1.51614 1.53029 1.53238 1.55093 1.57204 1.58254 1.59030 1.60605 1.61533 1.64450 1.65346 1.67634 1.68083 1.69818 1.70874 1.73812 1.74828 1.76618 1.77169 1.77681 1.79670 1.80276 1.83182 1.84079 1.99984 2.02457 2.03413 2.07307 2.13490 2.14879 2.20700 2.22960 2.23648 2.24822 2.26827 2.29773 2.30805 2.32142 2.33125 2.33440 2.37761 2.39338 2.40803 2.42060 2.44170 2.46597 2.50092 2.60145 2.66130 2.67104 2.69485 2.70788 2.70870 2.72195 2.73795 2.74411 2.75772 2.76034 2.77656 2.78370 2.79300 2.81854 2.85934 2.87683 3.07841 3.08201 3.09262 3.09558 3.11992 3.12125 3.12511 3.13083 3.13615 3.14781 3.14838 3.15728 3.16165 3.16635 3.18075 3.18950 3.20424 3.21802 3.23353 3.31373 3.33439 3.34350 3.35438 3.37100 3.37255 3.38412 3.41057 3.53044 3.66700 3.68440 3.71793 3.73098 3.74174 3.77499 3.79369 3.80707 3.81311 3.81735 3.82698 3.84310 3.85028 3.87831 3.88649 3.89024 3.91112 3.92678 3.93463 3.94732 3.94915 3.95495 3.96300 3.96918 3.97259 3.99168 4.10011 4.21445 4.23702 4.36270 4.64853 4.66365 5.01640 5.02797 5.04114 5.04426 5.05356 5.08304 5.10723 5.12900 5.17671 5.32657 5.35647 5.37149 5.39413 5.43122 5.44285 5.47543 5.49986 5.52966 5.58244 5.66911 5.68434 5.70004 5.71079 5.73716 5.74571 5.76068 5.82248 6.32136 6.34625 6.35397 6.40664 6.43468 6.45955 6.53050 6.63977 6.65039 14.55325 49.88070 49.91722 49.92068 49.92859 49.93838 49.94733 49.95824 49.96470 49.98443 66.83929 66.85151 66.86433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.027508 -0.472119 -0.508677 -0.445937 -0.812055 0.332630 0.383457 0.387452 0.391127 -0.891642 0.467719 -0.785543 0.400057 0.414073 0.379619 -0.702541 0.303443 -0.798274 0.397966 -0.798301 0.391660 -0.712238 0.327628 0.358350 -0.739120 0.410258 0.316214 -0.710016 0.383368 0.303937 -1.00000 -2.86061922e+00 1.39118733e-01 1.41583106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2710 0.3536 3.5987 8.1205 -129.0425 -127.3232 -95.9492 3.4789 -12.9514 0.6138 -11.6042 -9.8849 21.4891 3.4789 -12.9514 0.6138 -93.8609 7.8301 22.1991 -10.9895 31.3701 46.9815 -50.5151 28.4008 -5.7905 1.9334 -2567.3762 -1927.0598 -823.0810 -25.3886 -130.9488 16.5221 31.5022 -80.5128 -23.8416 -859.5212 -616.0000 -432.6073 -33.7327 -0.3354 22.9476 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.598026 8.184E-9 1.963E-5 -9.060852,-5.7487383,14.8095903,0.3325165,10.3667224,4.0804984 C01 [X(B1F3H17O9)] -2.8695746 0.049329 -1.4036317 -0.000045271 -0.000047569 0.000030646 0.000008117 -0.000006883 0.000002223 -0.000014418 -0.000001426 0.000011360 0.000011165 0.000042765 -0.000000807 0.000037420 -0.000011649 0.000000384 -0.000009426 -0.000003711 0.000008495 -0.000019854 0.000024263 0.000002646 -0.000008573 -0.000010958 -0.000024869 -0.000007815 -0.000004742 0.000014328 -0.000010363 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9555,-1.681,.3515;-2.2894,-1.2017,.5633;-.1271,-1.1121,1.3756;-.9701,-3.0835,.5172;-.4331,-1.2751,-.9297;-.9208,-1.682,-1.6563;2.0854,1.6548,1.4282;.1486,1.736,.355;2.5464,-.3906,-1.5578;-.0651,1.4434,-1.4378;-.9431,1.8654,-1.5576;2.748,1.4561,-1.5;2.9317,1.5061,-.5384;-.2471,.4881,-1.3106;1.7858,1.6054,-1.5633;.1759,1.7201,1.3379;.1001,.7728,1.5395;3.0252,1.4122,1.3182;3.0135,.4336,1.3785;2.3429,-1.3436,-1.451;1.3741,-1.3669,-1.315;-2.6994,1.5566,1.1388;-2.6646,.5986,.978;-1.7709,1.7808,1.3404;-2.608,2.5754,-1.4407;-2.7544,2.2196,-.5348;-3.2247,2.0934,-2.0053;2.75,-1.4041,1.3034;2.7166,-1.4572,.3221;1.8123,-1.4243,1.5488; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF1 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9555,-1.681,.3515;-2.2894,-1.2017,.5633;-.1271,-1.1121,1.3756;-.9701,-3.0835,.5172;-.4331,-1.2751,-.9297;-.9208,-1.682,-1.6563;2.0854,1.6548,1.4282;.1486,1.736,.355;2.5464,-.3906,-1.5578;-.0651,1.4434,-1.4378;-.9431,1.8654,-1.5576;2.748,1.4561,-1.5;2.9317,1.5061,-.5384;-.2471,.4881,-1.3106;1.7858,1.6054,-1.5633;.1759,1.7201,1.3379;.1001,.7728,1.5395;3.0252,1.4122,1.3182;3.0135,.4336,1.3785;2.3429,-1.3436,-1.451;1.3741,-1.3669,-1.315;-2.6994,1.5566,1.1388;-2.6646,.5986,.978;-1.7709,1.7808,1.3404;-2.608,2.5754,-1.4407;-2.7544,2.2196,-.5348;-3.2247,2.0934,-2.0053;2.75,-1.4041,1.3034;2.7166,-1.4572,.3221;1.8123,-1.4243,1.5488; Optimization acidity/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 21 16 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4331 1.4348 1.4123 1.442 0.965 1.8134 1.8501 1.9127 0.9768 1.829 0.9834 1.8585 0.9803 0.9815 0.9808 1.8622 1.8138 0.9803 0.9758 1.8613 0.9715 1.9478 0.9806 1.858 0.9786 1.8155 0.972 0.9762 1.8009 0.9842 0.9651 0.9833 0.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 6 14 16 8 8 8 11 11 14 9 9 13 10 7 7 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 7 10 10 10 10 10 10 12 12 12 15 16 16 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 21 14 21 21 18 11 14 15 14 15 15 13 15 15 12 8 17 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 107.4166 107.7705 111.9821 108.4214 108.2638 112.7993 111.5466 119.8347 121.6625 107.6813 108.4122 84.5072 164.5056 98.9339 92.8875 86.3339 105.5841 147.5115 106.1344 95.8282 92.464 103.9222 164.2451 94.3304 91.9938 102.768 88.4509 87.2558 92.9483 103.2653 96.3783 104.1117 97.1576 93.8157 103.0885 102.1375 97.841 93.1148 110.6904 105.2449 95.6595 98.4846 102.6275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 12 10 12 5 7 18 5 16 22 20 10 12 10 12 5 7 18 5 16 22 20 8 9 11 13 14 16 19 21 24 26 29 8 9 11 13 14 16 19 21 24 26 29 16 20 25 18 10 24 28 20 22 25 28 16 20 25 18 10 24 28 20 22 25 28 1 2 1 1 9 8 8 7 1 1 1 1 2 1 1 9 8 8 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.7627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.4364 172.4352 170.1763 175.8576 182.7813 171.037 174.1638 162.0294 174.6669 170.5011 181.8153 185.2727 171.369 180.4313 185.2162 179.8679 176.693 179.9207 187.369 190.1093 187.3578 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 21 21 21 1 1 6 6 14 14 18 18 16 16 11 11 11 14 14 14 15 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 11 14 9 13 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 10 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 16 16 18 18 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 15 15 15 15 15 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 6 14 21 6 14 21 6 14 21 8 11 15 8 11 15 8 11 15 9 29 9 29 9 29 8 17 13 19 7 17 24 7 17 24 7 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 12 12 12 10 10 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 27 -65.6627 61.414 164.3608 176.1001 -56.8233 46.1236 56.1205 -176.8028 -73.856 26.9439 -72.3585 113.0814 157.2244 57.9219 -116.6381 -95.6115 165.086 -9.474 -114.0611 -16.4736 113.2803 -149.1323 6.8511 104.4385 -54.5586 48.4094 56.1787 -41.0847 -155.7872 111.4197 24.6729 98.5829 5.7898 -80.957 -7.5865 -100.3797 172.8735 -34.1783 -140.4062 59.3595 -46.8684 -121.0392 132.7329 -98.3673 5.0003 -5.62 97.7477 92.3467 -2.0123 -11.6426 -106.0016 69.9831 170.8828 -21.966 30.5812 -66.0445 81.6014 -20.7128 -21.9957 -124.3099 94.8526 -8.3025 1.5072 -101.6479 5.1168 103.9103 -99.1054 -0.312 -64.6552 46.2483 39.7243 150.6278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00035 0.00063 0.00094 0.00150 0.00164 0.00229 0.00254 0.00298 0.00319 0.00375 0.00385 0.00462 0.00492 0.00531 0.00590 0.00644 0.00686 0.00743 0.00780 0.00811 0.00869 0.00923 0.00941 0.00974 0.01024 0.01065 0.01089 0.01132 0.01168 0.01203 0.01270 0.01327 0.01400 0.01456 0.01499 0.01613 0.01648 0.01691 0.01710 0.01797 0.01936 0.01999 0.02135 0.02351 0.02938 0.03417 0.03954 0.04486 0.04726 0.04992 0.05131 0.05809 0.05881 0.06547 0.07196 0.07391 0.08669 0.10480 0.16031 0.17836 0.19802 0.22416 0.25612 0.26616 0.35618 0.36086 0.38509 0.41908 0.43125 0.44345 0.44511 0.45048 0.45326 0.45873 0.46728 0.47012 0.48621 0.49136 0.49519 0.50565 0.52543 0.52634 0.54067 Angle between quadratic step and forces= 81.86 degrees. 1 2 3 0.00401244 0.00002390 0.00000000 0.00002511 0.00001504 0.00001504 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.70822 2.71137 2.66884 2.72497 1.82367 3.42688 3.49622 3.61450 1.84590 3.45639 1.85832 3.51208 1.85253 1.85469 1.85337 3.51901 3.42756 1.85253 1.84404 3.51735 1.83592 3.68074 1.85303 3.51113 1.84928 3.43088 1.83688 1.84474 3.40320 1.85989 1.82376 1.85818 1.83195 1.87477 1.88095 1.95446 1.89231 1.88956 1.96872 1.94686 2.09151 2.12341 1.87939 1.89215 1.47493 2.87116 1.72672 1.62119 1.50681 1.84279 2.57456 1.85239 1.67252 1.61380 1.81378 2.86662 1.64638 1.60560 1.79364 1.54376 1.52290 1.62225 1.80232 1.68212 1.81709 1.69572 1.63739 1.79923 1.78264 1.70765 1.62516 1.93191 1.83687 1.66957 1.71888 1.79119 2.94546 2.99213 3.00956 2.97014 3.06929 3.19014 2.98516 3.03973 2.82795 3.04851 2.97580 3.17328 3.23362 2.99095 3.14912 3.23263 3.13929 3.08388 3.14021 3.27021 3.31803 3.27001 -1.14603 1.07188 2.86864 3.07353 -0.99175 0.80501 0.97949 -3.08579 -1.28903 0.47026 -1.26289 1.97364 2.74408 1.01093 -2.03572 -1.66874 2.88130 -0.16535 -1.99074 -0.28752 1.97711 -2.60285 0.11957 1.82280 -0.95223 0.84490 0.98050 -0.71706 -2.71900 1.94464 0.43062 1.72060 0.10105 -1.41297 -0.13241 -1.75196 3.01721 -0.59652 -2.45055 1.03602 -0.81801 -2.11253 2.31663 -1.71683 0.08727 -0.09809 1.70602 1.61175 -0.03512 -0.20320 -1.85008 1.22144 2.98247 -0.38338 0.53374 -1.15269 1.42421 -0.36151 -0.38390 -2.16962 1.65549 -0.14491 0.02631 -1.77409 0.08930 1.81358 -1.72972 -0.00544 -1.12845 0.80719 0.69332 2.62895 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 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-0.00010 0.00094 0.00009 -0.00071 0.00003 -0.00043 -0.00006 0.00212 0.00002 0.00002 -0.00012 0.00002 0.00002 -0.00013 0.00005 -0.00007 0.00012 0.00007 -0.00001 -0.00004 -0.00006 -0.00027 0.00031 0.00225 -0.00161 0.00039 -0.00156 -0.00124 -0.00162 -0.00082 -0.01109 -0.00002 0.00177 0.00120 0.00050 0.00111 0.00027 0.00072 0.00637 -0.00023 -0.00011 0.00236 -0.00058 -0.00439 0.00002 -0.00034 0.00006 -0.00108 0.00044 -0.00014 -0.00247 -0.00053 0.00112 -0.00068 -0.00027 0.00167 -0.00028 -0.00005 -0.00111 0.00164 0.00113 -0.00101 0.00041 0.00873 -0.00012 -0.00064 -0.00014 -0.00106 -0.00049 0.00071 -0.00046 0.00129 0.00111 0.00022 0.00117 0.00009 -0.00060 0.00041 -0.00223 0.00119 -0.00084 -0.00320 -0.00347 -0.00076 -0.00312 -0.00339 -0.00068 -0.00303 -0.00331 0.00457 0.00673 -0.00714 0.00271 0.00487 -0.00900 0.00269 0.00486 -0.00901 0.00544 0.00432 0.00312 0.00199 0.00534 0.00421 0.00278 0.00299 -0.00245 -0.00103 -0.00197 -0.00241 -0.00207 -0.00172 -0.00217 -0.00182 -0.00322 -0.00367 -0.00333 0.00284 0.00255 0.00185 0.00155 0.02679 0.02650 -0.00070 -0.00109 0.00050 0.00011 0.00252 0.00212 0.00213 0.00173 0.03935 0.01913 0.04345 -0.03794 -0.03877 -0.00109 0.00147 -0.00072 0.00184 -0.00329 -0.00343 0.00127 0.00114 -0.00212 -0.00230 -0.00216 -0.00235 -0.00096 -0.00139 -0.00152 -0.00195 -0.00007 0.00012 -0.00019 0.00012 0.00001 0.00179 0.00020 -0.00299 0.00015 0.00199 -0.00008 -0.00020 -0.00001 0.00006 -0.00009 0.00242 -0.00062 -0.00003 -0.00011 0.00093 0.00009 -0.00071 0.00003 -0.00043 -0.00005 0.00212 0.00002 0.00002 -0.00012 0.00002 0.00002 -0.00013 0.00005 -0.00007 0.00012 0.00007 -0.00001 -0.00004 -0.00006 -0.00027 0.00031 0.00224 -0.00161 0.00039 -0.00155 -0.00121 -0.00162 -0.00082 -0.01109 -0.00004 0.00169 0.00114 0.00051 0.00107 0.00027 0.00063 0.00637 -0.00022 -0.00011 0.00236 -0.00059 -0.00440 0.00003 -0.00034 0.00005 -0.00108 0.00044 -0.00014 -0.00247 -0.00054 0.00113 -0.00069 -0.00027 0.00168 -0.00028 -0.00005 -0.00110 0.00162 0.00113 -0.00101 0.00040 0.00873 -0.00014 -0.00063 -0.00014 -0.00106 -0.00050 0.00071 -0.00046 0.00126 0.00112 0.00023 0.00117 0.00010 -0.00059 0.00041 -0.00224 0.00119 -0.00084 -0.00320 -0.00347 -0.00076 -0.00312 -0.00339 -0.00068 -0.00304 -0.00331 0.00457 0.00673 -0.00714 0.00271 0.00487 -0.00900 0.00270 0.00486 -0.00901 0.00544 0.00432 0.00312 0.00199 0.00534 0.00421 0.00278 0.00299 -0.00246 -0.00104 -0.00198 -0.00243 -0.00208 -0.00172 -0.00217 -0.00182 -0.00319 -0.00364 -0.00329 0.00286 0.00257 0.00185 0.00156 0.02677 0.02648 -0.00071 -0.00108 0.00045 0.00008 0.00253 0.00213 0.00214 0.00174 0.03935 0.01909 0.04347 -0.03796 -0.03877 -0.00108 0.00148 -0.00072 0.00184 -0.00330 -0.00344 0.00128 0.00114 -0.00211 -0.00230 -0.00215 -0.00234 -0.00096 -0.00139 -0.00152 -0.00195 2.70815 2.71148 2.66865 2.72509 1.82368 3.42867 3.49642 3.61152 1.84605 3.45838 1.85824 3.51188 1.85252 1.85475 1.85328 3.52143 3.42694 1.85250 1.84393 3.51828 1.83601 3.68003 1.85306 3.51070 1.84923 3.43300 1.83689 1.84477 3.40308 1.85991 1.82378 1.85805 1.83201 1.87470 1.88107 1.95452 1.89230 1.88951 1.96866 1.94659 2.09182 2.12566 1.87779 1.89254 1.47338 2.86995 1.72510 1.62037 1.49572 1.84275 2.57625 1.85353 1.67303 1.61487 1.81405 2.86724 1.65275 1.60537 1.79353 1.54612 1.52231 1.61785 1.80234 1.68178 1.81714 1.69464 1.63783 1.79910 1.78016 1.70711 1.62629 1.93122 1.83660 1.67125 1.71860 1.79114 2.94436 2.99375 3.01069 2.96913 3.06970 3.19887 2.98502 3.03910 2.82780 3.04745 2.97530 3.17398 3.23316 2.99221 3.15024 3.23286 3.14046 3.08397 3.13962 3.27061 3.31580 3.27121 -1.14687 1.06867 2.86517 3.07276 -0.99487 0.80162 0.97881 -3.08883 -1.29234 0.47483 -1.25616 1.96650 2.74679 1.01580 -2.04472 -1.66604 2.88615 -0.17437 -1.98530 -0.28320 1.98023 -2.60086 0.12491 1.82701 -0.94945 0.84789 0.97804 -0.71810 -2.72098 1.94221 0.42854 1.71888 0.09888 -1.41479 -0.13560 -1.75559 3.01392 -0.59367 -2.44798 1.03787 -0.81645 -2.08577 2.34310 -1.71754 0.08619 -0.09763 1.70609 1.61428 -0.03300 -0.20106 -1.84834 1.26079 3.00155 -0.33991 0.49579 -1.19147 1.42313 -0.36003 -0.38462 -2.16778 1.65219 -0.14834 0.02758 -1.77295 0.08719 1.81127 -1.73187 -0.00779 -1.12941 0.80580 0.69180 2.62700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.014165 0.004017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.469677e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1071.1131194194 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0345399207 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433130 0.000000 1.434793 2.311586 0.000000 1.412290 2.298672 2.309514 0.000000 1.441992 2.383338 2.331258 2.377439 0.000000 2.008182 2.651571 3.185480 2.586637 0.965044 0.000000 4.640446 5.295853 3.543089 5.711131 4.526227 5.448413 0.000000 3.590996 3.823249 3.038017 4.950301 3.325013 4.107554 2.215752 0.000000 4.192185 5.342485 4.033992 4.891141 3.170891 3.701173 3.648570 3.732409 0.000000 3.709000 3.993570 3.801279 5.013359 2.789941 3.247808 3.589275 1.829042 3.193370 0.000000 4.027663 3.964583 4.258508 5.366279 3.242978 3.548893 4.257965 2.205948 4.155194 0.981462 0.000000 5.194813 6.057803 4.809483 6.204945 4.231365 4.830344 3.008790 3.205741 1.858511 2.813845 3.714172 0.000000 5.104943 5.983821 4.458100 6.115783 4.382988 5.124030 2.146073 2.932070 2.187488 3.129513 4.022668 0.980318 0.000000 2.823071 3.246240 3.129011 4.076743 1.813427 2.298452 3.781827 2.118493 2.938814 0.980760 1.562804 3.153345 3.426000 0.000000 4.688475 5.386029 4.436324 5.823118 3.690807 4.259218 3.006848 2.525376 2.135938 1.862178 2.741209 0.975825 1.540646 2.333377 0.000000 3.717621 3.900593 2.848643 5.006145 3.805808 4.662885 1.912713 0.983382 4.296411 2.799819 3.107521 3.839160 3.340746 2.951456 3.319900 0.000000 2.923445 3.249776 1.905579 4.130503 3.251911 4.157070 2.175233 1.527479 4.114704 3.056326 3.445808 4.088629 3.587928 2.885194 3.627941 0.971528 0.000000 5.133105 5.970541 4.038872 6.067582 4.922914 5.830344 0.976809 3.050844 3.427971 4.140823 4.921627 2.832171 1.861301 4.297950 3.142720 2.865925 3.002326 0.000000 4.612996 5.608913 3.500389 5.383413 4.486351 5.400458 1.534686 3.309401 3.085405 4.292954 5.130833 3.066281 2.198067 4.226822 3.396320 3.115914 2.937517 0.980579 0.000000 3.773938 5.053302 3.760836 4.228125 2.825400 3.287590 4.164813 4.190526 0.980316 3.683168 4.594170 2.829214 3.049599 3.175329 3.003179 4.675415 4.295529 3.965888 3.407943 0.000000 2.881510 4.120258 3.091542 3.434938 1.850123 2.341396 4.142606 3.730792 1.544821 3.159746 3.984436 3.145008 3.359078 2.463569 3.010876 4.242967 3.787996 4.169339 3.631054 0.978598 0.000000 3.760727 2.847359 3.714156 4.990731 4.175281 4.633019 4.794504 2.959254 6.211370 3.686588 3.232660 6.053725 5.875770 3.626951 5.236433 2.886811 2.934643 5.729196 5.827187 6.367284 5.582186 0.000000 2.917211 1.885146 3.086045 4.079405 3.482752 3.896414 4.886769 3.097704 5.879063 3.647918 3.316265 6.014368 5.868727 3.330815 5.222822 3.075037 2.826522 5.757736 5.694648 5.894667 5.043013 0.972033 0.000000 3.691442 3.125345 3.327507 4.998013 4.035004 4.657686 3.859338 2.158071 5.635003 3.277470 3.015029 5.347340 5.071473 3.319730 4.594796 1.947765 2.134586 4.810281 4.970644 5.871666 5.181663 0.976196 1.525639 0.000000 4.905088 4.287641 5.261568 6.207977 4.451663 4.584657 5.577239 3.395233 5.947981 2.783506 1.813787 5.472087 5.713698 3.154002 4.501275 4.025171 4.411867 6.379446 6.643578 6.314263 5.604863 2.774823 3.124239 3.011020 0.000000 4.385940 3.623166 4.653238 5.693263 4.213917 4.454552 5.253129 3.074504 5.996491 2.941145 2.110093 5.638389 5.730712 3.144304 4.695571 3.513242 3.813647 6.122812 6.334000 6.286338 5.524131 1.800894 2.219052 2.162373 0.984212 0.000000 4.994990 4.281363 5.594703 6.184340 4.505107 4.436618 6.338575 4.132469 6.298828 3.275279 2.336273 6.027825 6.355944 3.453341 5.053522 4.783307 5.036217 7.111284 7.288380 6.566407 5.796421 3.232508 3.383510 3.661224 0.965092 1.549064 0.000000 3.835804 5.097453 2.892743 4.156613 3.890465 4.723492 3.132731 4.186553 3.042238 4.852514 5.702030 4.004948 3.448808 4.404043 4.266667 4.048172 3.437478 2.829790 1.858009 2.784918 2.958083 6.203905 5.782252 5.530213 7.216247 6.841642 7.673074 0.000000 3.679005 5.018276 3.052090 4.034135 3.394230 4.146638 3.362480 4.097859 2.168118 4.387276 5.288246 3.436311 3.093192 3.902938 3.714882 4.193094 3.646991 3.053078 2.186190 1.815542 2.119037 6.251592 5.797713 5.626613 6.907976 6.647131 7.302151 0.983306 0.000000 3.026601 4.224330 1.972005 3.399872 3.347753 4.220060 3.093490 3.765741 3.355348 4.546197 5.297502 4.297332 3.767791 4.009282 4.343327 3.550993 2.785460 3.093535 2.218897 3.047365 2.897660 5.423049 4.945795 4.812018 6.668856 6.202744 7.097659 0.969428 1.524291 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7209,1.8869,.1591;-2.1151,1.7281,-.132;.0115,1.4427,-.9919;-.4729,3.2653,.3414;-.3116,1.0912,1.2899;-.7322,1.3911,2.1051;1.6764,-1.5864,-1.7702;-.266,-1.5689,-.7044;2.4387,-.4534,1.6132;-.4628,-1.6888,1.1101;-1.406,-1.958,1.1437;2.2976,-2.2345,1.1015;2.4908,-2.0811,.1527;-.4625,-.7147,1.2243;1.3232,-2.2148,1.149;-.2139,-1.3187,-1.654;-.1091,-.3536,-1.6163;2.6421,-1.5556,-1.6264;2.8125,-.607,-1.4456;2.4169,.5175,1.747;1.4723,.7515,1.6436;-3.0135,-.6818,-1.3538;-2.8063,.1846,-.9648;-2.1379,-1.0171,-1.6257;-3.1702,-2.2985,.896;-3.2278,-1.7116,.108;-3.7001,-1.8639,1.5755;2.8907,1.1728,-.9179;2.8453,.9898,.0472;1.9787,1.4247,-1.1289; 0.5031411 0.4151908 0.3145535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.71D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59802598820 -1012.59802599 1 1.009317067973e+03 -4.557659642566e+03 1.464656024658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.59D+01 1.38D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.36D+00 1.60D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.96D-02 2.27D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.58D-04 1.08D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.92D-07 4.12D-05. 62 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.34D-10 1.57D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.02D-13 4.81D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.53D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.841 0.517 118.790 -1.841 -0.445 118.113 113.216 -0.098 111.467 -2.198 0.065 110.157 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9829.400S Tue Aug 1 19:03:15 2023 -24.64911 -24.64140 -24.63622 -19.12258 -19.12254 -19.12155 -19.12017 -19.11637 -19.11598 -19.11196 -19.11164 -19.11133 -6.85385 -1.19635 -1.15546 -1.14856 -1.02396 -1.01594 -1.01221 -1.00949 -1.00522 -1.00125 -0.99702 -0.99448 -0.98523 -0.57638 -0.54025 -0.53258 -0.52991 -0.52773 -0.52353 -0.52116 -0.51849 -0.51657 -0.51324 -0.49628 -0.49346 -0.43449 -0.42834 -0.42383 -0.41568 -0.41236 -0.40579 -0.40315 -0.40073 -0.39927 -0.39495 -0.38567 -0.38143 -0.37847 -0.36718 -0.35356 -0.32421 -0.32232 -0.31973 -0.31845 -0.31715 -0.31602 -0.31454 -0.31330 -0.30834 -0.00372 0.02546 0.02732 0.03117 0.06599 0.07086 0.07796 0.08273 0.08912 0.11553 0.11923 0.12553 0.12880 0.12999 0.13223 0.13660 0.14635 0.15752 0.16868 0.17119 0.17164 0.17730 0.17814 0.18390 0.18808 0.19938 0.20421 0.20909 0.21624 0.22373 0.22597 0.22919 0.23610 0.23984 0.24420 0.25081 0.25208 0.25638 0.25926 0.26180 0.26572 0.27150 0.27499 0.27666 0.28189 0.28479 0.28646 0.29156 0.29291 0.29911 0.30584 0.31768 0.32139 0.32594 0.33615 0.36640 0.37135 0.37658 0.40051 0.40491 0.41624 0.43418 0.43904 0.45508 0.46112 0.47627 0.48374 0.49354 0.50176 0.51071 0.51647 0.53044 0.53922 0.54390 0.54851 0.55356 0.56240 0.57178 0.57647 0.58445 0.59036 0.59202 0.60628 0.61658 0.64680 0.65380 0.65576 0.67243 0.67920 0.68326 0.69439 0.69561 0.71613 0.78665 0.93324 0.96468 0.97131 0.97367 0.98337 0.98847 0.99769 1.00291 1.01037 1.02911 1.03863 1.04592 1.05523 1.05709 1.06444 1.06698 1.07055 1.07742 1.08133 1.09568 1.09992 1.11118 1.12447 1.14293 1.15590 1.17741 1.18329 1.19398 1.20614 1.23409 1.25627 1.26733 1.28602 1.29478 1.29602 1.30298 1.30949 1.32753 1.33644 1.34580 1.36238 1.36949 1.37410 1.38012 1.38909 1.39477 1.39783 1.40558 1.41125 1.42990 1.43660 1.43879 1.44463 1.45641 1.46983 1.48099 1.48498 1.48961 1.49815 1.50375 1.51614 1.53029 1.53238 1.55093 1.57204 1.58254 1.59030 1.60605 1.61533 1.64450 1.65346 1.67634 1.68083 1.69818 1.70874 1.73812 1.74828 1.76618 1.77169 1.77681 1.79670 1.80276 1.83182 1.84079 1.99984 2.02457 2.03413 2.07307 2.13490 2.14879 2.20700 2.22960 2.23648 2.24822 2.26827 2.29773 2.30805 2.32142 2.33125 2.33440 2.37761 2.39338 2.40803 2.42060 2.44170 2.46597 2.50092 2.60145 2.66130 2.67104 2.69485 2.70788 2.70870 2.72195 2.73795 2.74411 2.75772 2.76034 2.77656 2.78370 2.79300 2.81854 2.85934 2.87683 3.07841 3.08201 3.09262 3.09558 3.11992 3.12125 3.12511 3.13083 3.13615 3.14781 3.14838 3.15728 3.16165 3.16635 3.18075 3.18950 3.20424 3.21802 3.23353 3.31373 3.33439 3.34350 3.35438 3.37100 3.37255 3.38412 3.41057 3.53044 3.66700 3.68440 3.71793 3.73098 3.74174 3.77499 3.79369 3.80707 3.81311 3.81735 3.82698 3.84310 3.85028 3.87831 3.88649 3.89024 3.91112 3.92678 3.93463 3.94732 3.94915 3.95495 3.96300 3.96918 3.97259 3.99168 4.10011 4.21445 4.23702 4.36270 4.64853 4.66365 5.01640 5.02797 5.04114 5.04426 5.05356 5.08304 5.10723 5.12900 5.17671 5.32657 5.35647 5.37149 5.39413 5.43122 5.44285 5.47543 5.49986 5.52966 5.58244 5.66911 5.68434 5.70004 5.71079 5.73716 5.74571 5.76068 5.82248 6.32136 6.34625 6.35397 6.40664 6.43468 6.45955 6.53050 6.63977 6.65039 14.55325 49.88070 49.91722 49.92068 49.92859 49.93839 49.94733 49.95824 49.96470 49.98443 66.83929 66.85151 66.86433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.027508 -0.472119 -0.508677 -0.445938 -0.812056 0.332630 0.383457 0.387452 0.391127 -0.891642 0.467719 -0.785543 0.400057 0.414073 0.379619 -0.702541 0.303443 -0.798274 0.397966 -0.798301 0.391660 -0.712238 0.327628 0.358350 -0.739120 0.410258 0.316214 -0.710016 0.383368 0.303937 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.027508 -0.472119 -0.508677 -0.445938 -0.479426 -0.009850 -0.005868 -0.011646 -0.016850 -0.015515 -0.026260 -0.012648 -0.022711 -1.00000 -2.86061888e+00 1.39118528e-01 1.41583124e+00 1.20841424e+02 5.17207407e-01 1.18789817e+02 -1.84082425e+00 -4.45347053e-01 1.18113362e+02 -12.9489 -0.0011 -0.0006 0.0011 7.6421 8.5421 33.4116 38.9638 44.7473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7129 38.8796 44.3464 50.1614 57.0520 64.5018 72.3615 80.7522 89.3343 120.8981 135.7571 138.4575 148.2906 157.2739 164.9875 182.6041 185.5025 187.7157 195.9709 201.5354 212.6506 221.1723 224.4599 231.4252 257.4941 286.4312 351.0418 358.4110 378.3989 395.5524 426.7859 445.1985 460.8653 480.8436 489.0423 496.6845 508.0240 513.4257 525.1741 530.7699 568.6791 577.8350 580.7464 651.6649 675.5276 688.1281 698.3568 705.1237 716.0826 729.0410 740.5120 762.0790 793.2126 858.9298 871.4460 874.7769 945.1011 1033.7843 1117.3838 1618.9436 1630.1474 1650.4187 1651.6124 1654.3105 1659.8844 1660.6729 1668.0968 3388.5923 3408.3409 3420.6787 3465.8850 3471.5991 3487.1911 3491.9426 3522.4236 3545.8649 3568.0963 3596.3065 3601.5855 3694.8778 3711.3667 3748.8234 3822.2777 3828.1778 6.0259 6.7640 7.5335 8.5685 7.3549 9.0296 8.5831 7.3856 9.0462 7.1862 7.8191 7.3181 6.6300 6.7533 7.1497 7.2782 5.8790 7.7813 7.3333 7.5748 6.8330 7.4738 6.6622 1.3111 3.8386 1.4077 5.7355 1.0758 2.6505 1.1151 1.0927 1.1274 1.1074 1.0275 3.0536 2.6290 6.9903 1.6751 1.0280 1.0959 1.0362 1.0590 1.0470 1.0398 1.0519 1.0526 1.0343 1.0418 1.0587 1.4743 2.5926 1.0856 1.0390 1.0887 3.0007 1.0562 8.6640 11.6880 1.5867 1.0746 1.0713 1.0707 1.0741 1.0736 1.0749 1.0710 1.0766 1.0621 1.0619 1.0620 1.0608 1.0566 1.0579 1.0847 1.0629 1.0755 1.0682 1.0620 1.0690 1.0692 1.0666 1.0655 1.0657 1.0671 0.0038 0.0060 0.0087 0.0127 0.0141 0.0221 0.0265 0.0284 0.0425 0.0619 0.0849 0.0827 0.0859 0.0984 0.1147 0.1430 0.1192 0.1615 0.1659 0.1813 0.1821 0.2154 0.1978 0.0414 0.1500 0.0680 0.4164 0.0814 0.2236 0.1028 0.1173 0.1317 0.1386 0.1400 0.4303 0.3821 1.0630 0.2602 0.1670 0.1819 0.1974 0.2083 0.2081 0.2602 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scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9555,-1.681,.3515;-2.2894,-1.2017,.5633;-.1271,-1.1121,1.3756;-.9701,-3.0835,.5172;-.4331,-1.2751,-.9297;-.9208,-1.682,-1.6563;2.0854,1.6548,1.4282;.1486,1.736,.355;2.5464,-.3906,-1.5578;-.0651,1.4434,-1.4378;-.9431,1.8654,-1.5576;2.748,1.4561,-1.5;2.9317,1.5061,-.5384;-.2471,.4881,-1.3106;1.7858,1.6054,-1.5633;.1759,1.7201,1.3379;.1001,.7728,1.5395;3.0252,1.4122,1.3182;3.0135,.4336,1.3785;2.3429,-1.3436,-1.451;1.3741,-1.3669,-1.315;-2.6994,1.5566,1.1388;-2.6646,.5986,.978;-1.7709,1.7808,1.3404;-2.608,2.5754,-1.4407;-2.7544,2.2196,-.5348;-3.2247,2.0934,-2.0053;2.75,-1.4041,1.3034;2.7166,-1.4572,.3221;1.8123,-1.4243,1.5488; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1071.1131194194 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0345399207 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433130 0.000000 1.434793 2.311586 0.000000 1.412290 2.298672 2.309514 0.000000 1.441992 2.383338 2.331258 2.377439 0.000000 2.008182 2.651571 3.185480 2.586637 0.965044 0.000000 4.640446 5.295853 3.543089 5.711131 4.526227 5.448413 0.000000 3.590996 3.823249 3.038017 4.950301 3.325013 4.107554 2.215752 0.000000 4.192185 5.342485 4.033992 4.891141 3.170891 3.701173 3.648570 3.732409 0.000000 3.709000 3.993570 3.801279 5.013359 2.789941 3.247808 3.589275 1.829042 3.193370 0.000000 4.027663 3.964583 4.258508 5.366279 3.242978 3.548893 4.257965 2.205948 4.155194 0.981462 0.000000 5.194813 6.057803 4.809483 6.204945 4.231365 4.830344 3.008790 3.205741 1.858511 2.813845 3.714172 0.000000 5.104943 5.983821 4.458100 6.115783 4.382988 5.124030 2.146073 2.932070 2.187488 3.129513 4.022668 0.980318 0.000000 2.823071 3.246240 3.129011 4.076743 1.813427 2.298452 3.781827 2.118493 2.938814 0.980760 1.562804 3.153345 3.426000 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2.341396 4.142606 3.730792 1.544821 3.159746 3.984436 3.145008 3.359078 2.463569 3.010876 4.242967 3.787996 4.169339 3.631054 0.978598 0.000000 3.760727 2.847359 3.714156 4.990731 4.175281 4.633019 4.794504 2.959254 6.211370 3.686588 3.232660 6.053725 5.875770 3.626951 5.236433 2.886811 2.934643 5.729196 5.827187 6.367284 5.582186 0.000000 2.917211 1.885146 3.086045 4.079405 3.482752 3.896414 4.886769 3.097704 5.879063 3.647918 3.316265 6.014368 5.868727 3.330815 5.222822 3.075037 2.826522 5.757736 5.694648 5.894667 5.043013 0.972033 0.000000 3.691442 3.125345 3.327507 4.998013 4.035004 4.657686 3.859338 2.158071 5.635003 3.277470 3.015029 5.347340 5.071473 3.319730 4.594796 1.947765 2.134586 4.810281 4.970644 5.871666 5.181663 0.976196 1.525639 0.000000 4.905088 4.287641 5.261568 6.207977 4.451663 4.584657 5.577239 3.395233 5.947981 2.783506 1.813787 5.472087 5.713698 3.154002 4.501275 4.025171 4.411867 6.379446 6.643578 6.314263 5.604863 2.774823 3.124239 3.011020 0.000000 4.385940 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1.972005 3.399872 3.347753 4.220060 3.093490 3.765741 3.355348 4.546197 5.297502 4.297332 3.767791 4.009282 4.343327 3.550993 2.785460 3.093535 2.218897 3.047365 2.897660 5.423049 4.945795 4.812018 6.668856 6.202744 7.097659 0.969428 1.524291 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7209,1.8869,.1591;-2.1151,1.7281,-.132;.0115,1.4427,-.9919;-.4729,3.2653,.3414;-.3116,1.0912,1.2899;-.7322,1.3911,2.1051;1.6764,-1.5864,-1.7702;-.266,-1.5689,-.7044;2.4387,-.4534,1.6132;-.4628,-1.6888,1.1101;-1.406,-1.958,1.1437;2.2976,-2.2345,1.1015;2.4908,-2.0811,.1527;-.4625,-.7147,1.2243;1.3232,-2.2148,1.149;-.2139,-1.3187,-1.654;-.1091,-.3536,-1.6163;2.6421,-1.5556,-1.6264;2.8125,-.607,-1.4456;2.4169,.5175,1.747;1.4723,.7515,1.6436;-3.0135,-.6818,-1.3538;-2.8063,.1846,-.9648;-2.1379,-1.0171,-1.6257;-3.1702,-2.2985,.896;-3.2278,-1.7116,.108;-3.7001,-1.8639,1.5755;2.8907,1.1728,-.9179;2.8453,.9898,.0472;1.9787,1.4247,-1.1289; 0.5031411 0.4151908 0.3145535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.71D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59802598820 -1012.59802599 1 1.009317054682e+03 -4.557659638823e+03 1.464656034205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT129.500S Tue Aug 1 19:03:32 2023 -24.64911 -24.64140 -24.63622 -19.12258 -19.12254 -19.12155 -19.12017 -19.11637 -19.11598 -19.11196 -19.11164 -19.11133 -6.85385 -1.19635 -1.15546 -1.14856 -1.02396 -1.01594 -1.01221 -1.00949 -1.00522 -1.00125 -0.99702 -0.99448 -0.98523 -0.57638 -0.54025 -0.53258 -0.52991 -0.52773 -0.52353 -0.52116 -0.51849 -0.51657 -0.51324 -0.49628 -0.49346 -0.43449 -0.42834 -0.42383 -0.41568 -0.41236 -0.40579 -0.40315 -0.40073 -0.39927 -0.39495 -0.38567 -0.38143 -0.37847 -0.36718 -0.35356 -0.32421 -0.32232 -0.31973 -0.31845 -0.31715 -0.31602 -0.31454 -0.31330 -0.30835 -0.00372 0.02546 0.02732 0.03117 0.06599 0.07086 0.07796 0.08273 0.08912 0.11553 0.11923 0.12553 0.12880 0.12999 0.13223 0.13660 0.14635 0.15752 0.16868 0.17119 0.17164 0.17730 0.17814 0.18390 0.18808 0.19938 0.20421 0.20909 0.21624 0.22373 0.22597 0.22919 0.23610 0.23984 0.24420 0.25081 0.25208 0.25638 0.25926 0.26180 0.26572 0.27150 0.27499 0.27666 0.28189 0.28479 0.28646 0.29156 0.29291 0.29911 0.30584 0.31768 0.32139 0.32594 0.33615 0.36640 0.37135 0.37658 0.40051 0.40491 0.41624 0.43418 0.43904 0.45508 0.46112 0.47627 0.48374 0.49354 0.50176 0.51071 0.51647 0.53044 0.53922 0.54390 0.54851 0.55356 0.56240 0.57178 0.57647 0.58445 0.59036 0.59202 0.60628 0.61658 0.64680 0.65380 0.65576 0.67243 0.67920 0.68326 0.69439 0.69561 0.71613 0.78665 0.93324 0.96468 0.97131 0.97367 0.98337 0.98847 0.99769 1.00291 1.01037 1.02911 1.03863 1.04592 1.05523 1.05709 1.06444 1.06698 1.07055 1.07742 1.08133 1.09568 1.09992 1.11118 1.12447 1.14293 1.15590 1.17741 1.18329 1.19398 1.20614 1.23409 1.25627 1.26733 1.28602 1.29478 1.29602 1.30298 1.30949 1.32753 1.33644 1.34580 1.36238 1.36949 1.37410 1.38012 1.38909 1.39477 1.39783 1.40558 1.41125 1.42990 1.43660 1.43879 1.44463 1.45641 1.46983 1.48099 1.48498 1.48961 1.49815 1.50375 1.51614 1.53029 1.53238 1.55093 1.57204 1.58254 1.59030 1.60605 1.61533 1.64450 1.65346 1.67634 1.68083 1.69818 1.70874 1.73812 1.74828 1.76618 1.77169 1.77681 1.79670 1.80276 1.83182 1.84079 1.99984 2.02457 2.03413 2.07307 2.13490 2.14879 2.20700 2.22960 2.23648 2.24822 2.26827 2.29773 2.30805 2.32142 2.33125 2.33440 2.37761 2.39338 2.40803 2.42060 2.44170 2.46597 2.50092 2.60145 2.66130 2.67104 2.69485 2.70788 2.70870 2.72195 2.73795 2.74411 2.75772 2.76034 2.77656 2.78370 2.79300 2.81854 2.85934 2.87683 3.07841 3.08201 3.09262 3.09558 3.11992 3.12125 3.12511 3.13083 3.13615 3.14781 3.14838 3.15728 3.16165 3.16635 3.18075 3.18950 3.20424 3.21802 3.23353 3.31373 3.33439 3.34350 3.35438 3.37100 3.37255 3.38412 3.41057 3.53044 3.66700 3.68440 3.71793 3.73098 3.74174 3.77499 3.79369 3.80707 3.81311 3.81735 3.82698 3.84310 3.85028 3.87831 3.88649 3.89024 3.91112 3.92678 3.93463 3.94732 3.94915 3.95495 3.96300 3.96918 3.97259 3.99168 4.10011 4.21445 4.23702 4.36270 4.64853 4.66365 5.01640 5.02797 5.04114 5.04426 5.05356 5.08304 5.10723 5.12900 5.17671 5.32657 5.35647 5.37149 5.39413 5.43122 5.44285 5.47543 5.49986 5.52966 5.58244 5.66911 5.68434 5.70004 5.71079 5.73716 5.74571 5.76068 5.82248 6.32136 6.34625 6.35397 6.40664 6.43468 6.45955 6.53050 6.63977 6.65039 14.55325 49.88070 49.91722 49.92068 49.92859 49.93838 49.94733 49.95824 49.96470 49.98443 66.83929 66.85151 66.86433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.027507 -0.472119 -0.508677 -0.445937 -0.812055 0.332629 0.383458 0.387452 0.391127 -0.891642 0.467719 -0.785543 0.400057 0.414073 0.379618 -0.702541 0.303443 -0.798274 0.397967 -0.798302 0.391660 -0.712238 0.327628 0.358350 -0.739120 0.410258 0.316214 -0.710016 0.383368 0.303937 -1.00000 -7.2710 0.3536 3.5987 8.1205 -129.0425 -127.3232 -95.9492 3.4789 -12.9514 0.6138 -11.6042 -9.8849 21.4891 3.4789 -12.9514 0.6138 -93.8609 7.8301 22.1991 -10.9895 31.3701 46.9815 -50.5151 28.4008 -5.7905 1.9333 -2567.3762 -1927.0598 -823.0810 -25.3886 -130.9488 16.5221 31.5022 -80.5128 -23.8416 -859.5212 -616.0000 -432.6073 -33.7327 -0.3354 22.9476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.598026 RMSD=2.270e-09 Dipole=-2.8695747,0.049329,-1.4036316 Quadrupole=-9.0608521,-5.7487384,14.8095905,0.3325164,10.3667222,4.0804986 PG=C01 [X(B1F3H17O9)] 0 -0.9555205844 -1.6810259539 0.3515479165 0 -2.2894029186 -1.2016858259 0.5633288785 0 -0.1270805171 -1.1121226255 1.3755917904 0 -0.9700995914 -3.0834936226 0.5171816832 0 -0.4331498119 -1.275086839 -0.9297340828 0 -0.920755089 -1.682033767 -1.6563325074 0 2.0853869464 1.654771312 1.4281527916 0 0.1485640133 1.7360253458 0.3549931591 0 2.5463896206 -0.3905653635 -1.5578371604 0 -0.0650816765 1.4433981656 -1.4378030009 0 -0.9430505121 1.8654139591 -1.5575561696 0 2.7480468086 1.4560679383 -1.5000234184 0 2.9317397816 1.5060885412 -0.5383691472 0 -0.2470740526 0.4881038174 -1.3105922434 0 1.7857886716 1.6053527319 -1.5633244776 0 0.1759239522 1.7201082546 1.3378654484 0 0.1001172347 0.772753961 1.5394563403 0 3.0251960056 1.4122276442 1.3182131651 0 3.0135457454 0.4335750764 1.3785352102 0 2.3429099568 -1.3435585963 -1.4509734716 0 1.3740871456 -1.3668867561 -1.3149883032 0 -2.6993679564 1.5566226155 1.1387543732 0 -2.6646013898 0.5986046526 0.9780048076 0 -1.7708938437 1.7807887268 1.3403591685 0 -2.6080064061 2.5754006464 -1.440661325 0 -2.7543764737 2.2196224298 -0.5347523893 0 -3.2246568484 2.0933915556 -2.0052964769 0 2.7499819938 -1.4041086089 1.3033671104 0 2.7165523421 -1.4572172298 0.3220656279 0 1.8123444638 -1.4242840357 1.5487625184 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9555,-1.681,.3515;-2.2894,-1.2017,.5633;-.1271,-1.1121,1.3756;-.9701,-3.0835,.5172;-.4331,-1.2751,-.9297;-.9208,-1.682,-1.6563;2.0854,1.6548,1.4282;.1486,1.736,.355;2.5464,-.3906,-1.5578;-.0651,1.4434,-1.4378;-.9431,1.8654,-1.5576;2.748,1.4561,-1.5;2.9317,1.5061,-.5384;-.2471,.4881,-1.3106;1.7858,1.6054,-1.5633;.1759,1.7201,1.3379;.1001,.7728,1.5395;3.0252,1.4122,1.3182;3.0135,.4336,1.3785;2.3429,-1.3436,-1.451;1.3741,-1.3669,-1.315;-2.6994,1.5566,1.1388;-2.6646,.5986,.978;-1.7709,1.7808,1.3404;-2.608,2.5754,-1.4407;-2.7544,2.2196,-.5348;-3.2247,2.0934,-2.0053;2.75,-1.4041,1.3034;2.7166,-1.4572,.3221;1.8123,-1.4243,1.5488; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1071.1131194194 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0345399207 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433130 0.000000 1.434793 2.311586 0.000000 1.412290 2.298672 2.309514 0.000000 1.441992 2.383338 2.331258 2.377439 0.000000 2.008182 2.651571 3.185480 2.586637 0.965044 0.000000 4.640446 5.295853 3.543089 5.711131 4.526227 5.448413 0.000000 3.590996 3.823249 3.038017 4.950301 3.325013 4.107554 2.215752 0.000000 4.192185 5.342485 4.033992 4.891141 3.170891 3.701173 3.648570 3.732409 0.000000 3.709000 3.993570 3.801279 5.013359 2.789941 3.247808 3.589275 1.829042 3.193370 0.000000 4.027663 3.964583 4.258508 5.366279 3.242978 3.548893 4.257965 2.205948 4.155194 0.981462 0.000000 5.194813 6.057803 4.809483 6.204945 4.231365 4.830344 3.008790 3.205741 1.858511 2.813845 3.714172 0.000000 5.104943 5.983821 4.458100 6.115783 4.382988 5.124030 2.146073 2.932070 2.187488 3.129513 4.022668 0.980318 0.000000 2.823071 3.246240 3.129011 4.076743 1.813427 2.298452 3.781827 2.118493 2.938814 0.980760 1.562804 3.153345 3.426000 0.000000 4.688475 5.386029 4.436324 5.823118 3.690807 4.259218 3.006848 2.525376 2.135938 1.862178 2.741209 0.975825 1.540646 2.333377 0.000000 3.717621 3.900593 2.848643 5.006145 3.805808 4.662885 1.912713 0.983382 4.296411 2.799819 3.107521 3.839160 3.340746 2.951456 3.319900 0.000000 2.923445 3.249776 1.905579 4.130503 3.251911 4.157070 2.175233 1.527479 4.114704 3.056326 3.445808 4.088629 3.587928 2.885194 3.627941 0.971528 0.000000 5.133105 5.970541 4.038872 6.067582 4.922914 5.830344 0.976809 3.050844 3.427971 4.140823 4.921627 2.832171 1.861301 4.297950 3.142720 2.865925 3.002326 0.000000 4.612996 5.608913 3.500389 5.383413 4.486351 5.400458 1.534686 3.309401 3.085405 4.292954 5.130833 3.066281 2.198067 4.226822 3.396320 3.115914 2.937517 0.980579 0.000000 3.773938 5.053302 3.760836 4.228125 2.825400 3.287590 4.164813 4.190526 0.980316 3.683168 4.594170 2.829214 3.049599 3.175329 3.003179 4.675415 4.295529 3.965888 3.407943 0.000000 2.881510 4.120258 3.091542 3.434938 1.850123 2.341396 4.142606 3.730792 1.544821 3.159746 3.984436 3.145008 3.359078 2.463569 3.010876 4.242967 3.787996 4.169339 3.631054 0.978598 0.000000 3.760727 2.847359 3.714156 4.990731 4.175281 4.633019 4.794504 2.959254 6.211370 3.686588 3.232660 6.053725 5.875770 3.626951 5.236433 2.886811 2.934643 5.729196 5.827187 6.367284 5.582186 0.000000 2.917211 1.885146 3.086045 4.079405 3.482752 3.896414 4.886769 3.097704 5.879063 3.647918 3.316265 6.014368 5.868727 3.330815 5.222822 3.075037 2.826522 5.757736 5.694648 5.894667 5.043013 0.972033 0.000000 3.691442 3.125345 3.327507 4.998013 4.035004 4.657686 3.859338 2.158071 5.635003 3.277470 3.015029 5.347340 5.071473 3.319730 4.594796 1.947765 2.134586 4.810281 4.970644 5.871666 5.181663 0.976196 1.525639 0.000000 4.905088 4.287641 5.261568 6.207977 4.451663 4.584657 5.577239 3.395233 5.947981 2.783506 1.813787 5.472087 5.713698 3.154002 4.501275 4.025171 4.411867 6.379446 6.643578 6.314263 5.604863 2.774823 3.124239 3.011020 0.000000 4.385940 3.623166 4.653238 5.693263 4.213917 4.454552 5.253129 3.074504 5.996491 2.941145 2.110093 5.638389 5.730712 3.144304 4.695571 3.513242 3.813647 6.122812 6.334000 6.286338 5.524131 1.800894 2.219052 2.162373 0.984212 0.000000 4.994990 4.281363 5.594703 6.184340 4.505107 4.436618 6.338575 4.132469 6.298828 3.275279 2.336273 6.027825 6.355944 3.453341 5.053522 4.783307 5.036217 7.111284 7.288380 6.566407 5.796421 3.232508 3.383510 3.661224 0.965092 1.549064 0.000000 3.835804 5.097453 2.892743 4.156613 3.890465 4.723492 3.132731 4.186553 3.042238 4.852514 5.702030 4.004948 3.448808 4.404043 4.266667 4.048172 3.437478 2.829790 1.858009 2.784918 2.958083 6.203905 5.782252 5.530213 7.216247 6.841642 7.673074 0.000000 3.679005 5.018276 3.052090 4.034135 3.394230 4.146638 3.362480 4.097859 2.168118 4.387276 5.288246 3.436311 3.093192 3.902938 3.714882 4.193094 3.646991 3.053078 2.186190 1.815542 2.119037 6.251592 5.797713 5.626613 6.907976 6.647131 7.302151 0.983306 0.000000 3.026601 4.224330 1.972005 3.399872 3.347753 4.220060 3.093490 3.765741 3.355348 4.546197 5.297502 4.297332 3.767791 4.009282 4.343327 3.550993 2.785460 3.093535 2.218897 3.047365 2.897660 5.423049 4.945795 4.812018 6.668856 6.202744 7.097659 0.969428 1.524291 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7209,1.8869,.1591;-2.1151,1.7281,-.132;.0115,1.4427,-.9919;-.4729,3.2653,.3414;-.3116,1.0912,1.2899;-.7322,1.3911,2.1051;1.6764,-1.5864,-1.7702;-.266,-1.5689,-.7044;2.4387,-.4534,1.6132;-.4628,-1.6888,1.1101;-1.406,-1.958,1.1437;2.2976,-2.2345,1.1015;2.4908,-2.0811,.1527;-.4625,-.7147,1.2243;1.3232,-2.2148,1.149;-.2139,-1.3187,-1.654;-.1091,-.3536,-1.6163;2.6421,-1.5556,-1.6264;2.8125,-.607,-1.4456;2.4169,.5175,1.747;1.4723,.7515,1.6436;-3.0135,-.6818,-1.3538;-2.8063,.1846,-.9648;-2.1379,-1.0171,-1.6257;-3.1702,-2.2985,.896;-3.2278,-1.7116,.108;-3.7001,-1.8639,1.5755;2.8907,1.1728,-.9179;2.8453,.9898,.0472;1.9787,1.4247,-1.1289; 0.5031411 0.4151908 0.3145535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.71D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59802598820 -1012.59802599 1 1.009317054682e+03 -4.557659638822e+03 1.464656034205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4528.200S Tue Aug 1 19:14:17 2023 -24.64911 -24.64140 -24.63622 -19.12258 -19.12254 -19.12155 -19.12017 -19.11637 -19.11598 -19.11196 -19.11164 -19.11133 -6.85385 -1.19635 -1.15546 -1.14856 -1.02396 -1.01594 -1.01221 -1.00949 -1.00522 -1.00125 -0.99702 -0.99448 -0.98523 -0.57638 -0.54025 -0.53258 -0.52991 -0.52773 -0.52353 -0.52116 -0.51849 -0.51657 -0.51324 -0.49628 -0.49346 -0.43449 -0.42834 -0.42383 -0.41568 -0.41236 -0.40579 -0.40315 -0.40073 -0.39927 -0.39495 -0.38567 -0.38143 -0.37847 -0.36718 -0.35356 -0.32421 -0.32232 -0.31973 -0.31845 -0.31715 -0.31602 -0.31454 -0.31330 -0.30835 -0.00372 0.02546 0.02732 0.03117 0.06599 0.07086 0.07796 0.08273 0.08912 0.11553 0.11923 0.12553 0.12880 0.12999 0.13223 0.13660 0.14635 0.15752 0.16868 0.17119 0.17164 0.17730 0.17814 0.18390 0.18808 0.19938 0.20421 0.20909 0.21624 0.22373 0.22597 0.22919 0.23610 0.23984 0.24420 0.25081 0.25208 0.25638 0.25926 0.26180 0.26572 0.27150 0.27499 0.27666 0.28189 0.28479 0.28646 0.29156 0.29291 0.29911 0.30584 0.31768 0.32139 0.32594 0.33615 0.36640 0.37135 0.37658 0.40051 0.40491 0.41624 0.43418 0.43904 0.45508 0.46112 0.47627 0.48374 0.49354 0.50176 0.51071 0.51647 0.53044 0.53922 0.54390 0.54851 0.55356 0.56240 0.57178 0.57647 0.58445 0.59036 0.59202 0.60628 0.61658 0.64680 0.65380 0.65576 0.67243 0.67920 0.68326 0.69439 0.69561 0.71613 0.78665 0.93324 0.96468 0.97131 0.97367 0.98337 0.98847 0.99769 1.00291 1.01037 1.02911 1.03863 1.04592 1.05523 1.05709 1.06444 1.06698 1.07055 1.07742 1.08133 1.09568 1.09992 1.11118 1.12447 1.14293 1.15590 1.17741 1.18329 1.19398 1.20614 1.23409 1.25627 1.26733 1.28602 1.29478 1.29602 1.30298 1.30949 1.32753 1.33644 1.34580 1.36238 1.36949 1.37410 1.38012 1.38909 1.39477 1.39783 1.40558 1.41125 1.42990 1.43660 1.43879 1.44463 1.45641 1.46983 1.48099 1.48498 1.48961 1.49815 1.50375 1.51614 1.53029 1.53238 1.55093 1.57204 1.58254 1.59030 1.60605 1.61533 1.64450 1.65346 1.67634 1.68083 1.69818 1.70874 1.73812 1.74828 1.76618 1.77169 1.77681 1.79670 1.80276 1.83182 1.84079 1.99984 2.02457 2.03413 2.07307 2.13490 2.14879 2.20700 2.22960 2.23648 2.24822 2.26827 2.29773 2.30805 2.32142 2.33125 2.33440 2.37761 2.39338 2.40803 2.42060 2.44170 2.46597 2.50092 2.60145 2.66130 2.67104 2.69485 2.70788 2.70870 2.72195 2.73795 2.74411 2.75772 2.76034 2.77656 2.78370 2.79300 2.81854 2.85934 2.87683 3.07841 3.08201 3.09262 3.09558 3.11992 3.12125 3.12511 3.13083 3.13615 3.14781 3.14838 3.15728 3.16165 3.16635 3.18075 3.18950 3.20424 3.21802 3.23353 3.31373 3.33439 3.34350 3.35438 3.37100 3.37255 3.38412 3.41057 3.53044 3.66700 3.68440 3.71793 3.73098 3.74174 3.77499 3.79369 3.80707 3.81311 3.81735 3.82698 3.84310 3.85028 3.87831 3.88649 3.89024 3.91112 3.92678 3.93463 3.94732 3.94915 3.95495 3.96300 3.96918 3.97259 3.99168 4.10011 4.21445 4.23702 4.36270 4.64853 4.66365 5.01640 5.02797 5.04114 5.04426 5.05356 5.08304 5.10723 5.12900 5.17671 5.32657 5.35647 5.37149 5.39413 5.43122 5.44285 5.47543 5.49986 5.52966 5.58244 5.66911 5.68434 5.70004 5.71079 5.73716 5.74571 5.76068 5.82248 6.32136 6.34625 6.35397 6.40664 6.43468 6.45955 6.53050 6.63977 6.65039 14.55325 49.88070 49.91722 49.92068 49.92859 49.93838 49.94733 49.95824 49.96470 49.98443 66.83929 66.85151 66.86433 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.027507 -0.472119 -0.508677 -0.445937 -0.812055 0.332629 0.383458 0.387452 0.391127 -0.891642 0.467719 -0.785543 0.400057 0.414073 0.379618 -0.702541 0.303443 -0.798274 0.397967 -0.798302 0.391660 -0.712238 0.327628 0.358350 -0.739120 0.410258 0.316214 -0.710016 0.383368 0.303937 -1.00000 -7.2710 0.3536 3.5987 8.1205 -129.0425 -127.3232 -95.9492 3.4789 -12.9514 0.6138 -11.6042 -9.8849 21.4891 3.4789 -12.9514 0.6138 -93.8609 7.8301 22.1991 -10.9895 31.3701 46.9815 -50.5151 28.4008 -5.7905 1.9333 -2567.3762 -1927.0598 -823.0810 -25.3886 -130.9488 16.5221 31.5022 -80.5128 -23.8416 -859.5212 -616.0000 -432.6073 -33.7327 -0.3354 22.9476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.598026 RMSD=2.270e-09 Dipole=-2.8695747,0.049329,-1.4036316 Quadrupole=-9.0608521,-5.7487384,14.8095905,0.3325164,10.3667222,4.0804986 PG=C01 [X(B1F3H17O9)] 0 -0.9555205844 -1.6810259539 0.3515479165 0 -2.2894029186 -1.2016858259 0.5633288785 0 -0.1270805171 -1.1121226255 1.3755917904 0 -0.9700995914 -3.0834936226 0.5171816832 0 -0.4331498119 -1.275086839 -0.9297340828 0 -0.920755089 -1.682033767 -1.6563325074 0 2.0853869464 1.654771312 1.4281527916 0 0.1485640133 1.7360253458 0.3549931591 0 2.5463896206 -0.3905653635 -1.5578371604 0 -0.0650816765 1.4433981656 -1.4378030009 0 -0.9430505121 1.8654139591 -1.5575561696 0 2.7480468086 1.4560679383 -1.5000234184 0 2.9317397816 1.5060885412 -0.5383691472 0 -0.2470740526 0.4881038174 -1.3105922434 0 1.7857886716 1.6053527319 -1.5633244776 0 0.1759239522 1.7201082546 1.3378654484 0 0.1001172347 0.772753961 1.5394563403 0 3.0251960056 1.4122276442 1.3182131651 0 3.0135457454 0.4335750764 1.3785352102 0 2.3429099568 -1.3435585963 -1.4509734716 0 1.3740871456 -1.3668867561 -1.3149883032 0 -2.6993679564 1.5566226155 1.1387543732 0 -2.6646013898 0.5986046526 0.9780048076 0 -1.7708938437 1.7807887268 1.3403591685 0 -2.6080064061 2.5754006464 -1.440661325 0 -2.7543764737 2.2196224298 -0.5347523893 0 -3.2246568484 2.0933915556 -2.0052964769 0 2.7499819938 -1.4041086089 1.3033671104 0 2.7165523421 -1.4572172298 0.3220656279 0 1.8123444638 -1.4242840357 1.5487625184 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9555,-1.681,.3515;-2.2894,-1.2017,.5633;-.1271,-1.1121,1.3756;-.9701,-3.0835,.5172;-.4331,-1.2751,-.9297;-.9208,-1.682,-1.6563;2.0854,1.6548,1.4282;.1486,1.736,.355;2.5464,-.3906,-1.5578;-.0651,1.4434,-1.4378;-.9431,1.8654,-1.5576;2.748,1.4561,-1.5;2.9317,1.5061,-.5384;-.2471,.4881,-1.3106;1.7858,1.6054,-1.5633;.1759,1.7201,1.3379;.1001,.7728,1.5395;3.0252,1.4122,1.3182;3.0135,.4336,1.3785;2.3429,-1.3436,-1.451;1.3741,-1.3669,-1.315;-2.6994,1.5566,1.1388;-2.6646,.5986,.978;-1.7709,1.7808,1.3404;-2.608,2.5754,-1.4407;-2.7544,2.2196,-.5348;-3.2247,2.0934,-2.0053;2.75,-1.4041,1.3034;2.7166,-1.4572,.3221;1.8123,-1.4243,1.5488; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1071.1131194194 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0345399207 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433130 0.000000 1.434793 2.311586 0.000000 1.412290 2.298672 2.309514 0.000000 1.441992 2.383338 2.331258 2.377439 0.000000 2.008182 2.651571 3.185480 2.586637 0.965044 0.000000 4.640446 5.295853 3.543089 5.711131 4.526227 5.448413 0.000000 3.590996 3.823249 3.038017 4.950301 3.325013 4.107554 2.215752 0.000000 4.192185 5.342485 4.033992 4.891141 3.170891 3.701173 3.648570 3.732409 0.000000 3.709000 3.993570 3.801279 5.013359 2.789941 3.247808 3.589275 1.829042 3.193370 0.000000 4.027663 3.964583 4.258508 5.366279 3.242978 3.548893 4.257965 2.205948 4.155194 0.981462 0.000000 5.194813 6.057803 4.809483 6.204945 4.231365 4.830344 3.008790 3.205741 1.858511 2.813845 3.714172 0.000000 5.104943 5.983821 4.458100 6.115783 4.382988 5.124030 2.146073 2.932070 2.187488 3.129513 4.022668 0.980318 0.000000 2.823071 3.246240 3.129011 4.076743 1.813427 2.298452 3.781827 2.118493 2.938814 0.980760 1.562804 3.153345 3.426000 0.000000 4.688475 5.386029 4.436324 5.823118 3.690807 4.259218 3.006848 2.525376 2.135938 1.862178 2.741209 0.975825 1.540646 2.333377 0.000000 3.717621 3.900593 2.848643 5.006145 3.805808 4.662885 1.912713 0.983382 4.296411 2.799819 3.107521 3.839160 3.340746 2.951456 3.319900 0.000000 2.923445 3.249776 1.905579 4.130503 3.251911 4.157070 2.175233 1.527479 4.114704 3.056326 3.445808 4.088629 3.587928 2.885194 3.627941 0.971528 0.000000 5.133105 5.970541 4.038872 6.067582 4.922914 5.830344 0.976809 3.050844 3.427971 4.140823 4.921627 2.832171 1.861301 4.297950 3.142720 2.865925 3.002326 0.000000 4.612996 5.608913 3.500389 5.383413 4.486351 5.400458 1.534686 3.309401 3.085405 4.292954 5.130833 3.066281 2.198067 4.226822 3.396320 3.115914 2.937517 0.980579 0.000000 3.773938 5.053302 3.760836 4.228125 2.825400 3.287590 4.164813 4.190526 0.980316 3.683168 4.594170 2.829214 3.049599 3.175329 3.003179 4.675415 4.295529 3.965888 3.407943 0.000000 2.881510 4.120258 3.091542 3.434938 1.850123 2.341396 4.142606 3.730792 1.544821 3.159746 3.984436 3.145008 3.359078 2.463569 3.010876 4.242967 3.787996 4.169339 3.631054 0.978598 0.000000 3.760727 2.847359 3.714156 4.990731 4.175281 4.633019 4.794504 2.959254 6.211370 3.686588 3.232660 6.053725 5.875770 3.626951 5.236433 2.886811 2.934643 5.729196 5.827187 6.367284 5.582186 0.000000 2.917211 1.885146 3.086045 4.079405 3.482752 3.896414 4.886769 3.097704 5.879063 3.647918 3.316265 6.014368 5.868727 3.330815 5.222822 3.075037 2.826522 5.757736 5.694648 5.894667 5.043013 0.972033 0.000000 3.691442 3.125345 3.327507 4.998013 4.035004 4.657686 3.859338 2.158071 5.635003 3.277470 3.015029 5.347340 5.071473 3.319730 4.594796 1.947765 2.134586 4.810281 4.970644 5.871666 5.181663 0.976196 1.525639 0.000000 4.905088 4.287641 5.261568 6.207977 4.451663 4.584657 5.577239 3.395233 5.947981 2.783506 1.813787 5.472087 5.713698 3.154002 4.501275 4.025171 4.411867 6.379446 6.643578 6.314263 5.604863 2.774823 3.124239 3.011020 0.000000 4.385940 3.623166 4.653238 5.693263 4.213917 4.454552 5.253129 3.074504 5.996491 2.941145 2.110093 5.638389 5.730712 3.144304 4.695571 3.513242 3.813647 6.122812 6.334000 6.286338 5.524131 1.800894 2.219052 2.162373 0.984212 0.000000 4.994990 4.281363 5.594703 6.184340 4.505107 4.436618 6.338575 4.132469 6.298828 3.275279 2.336273 6.027825 6.355944 3.453341 5.053522 4.783307 5.036217 7.111284 7.288380 6.566407 5.796421 3.232508 3.383510 3.661224 0.965092 1.549064 0.000000 3.835804 5.097453 2.892743 4.156613 3.890465 4.723492 3.132731 4.186553 3.042238 4.852514 5.702030 4.004948 3.448808 4.404043 4.266667 4.048172 3.437478 2.829790 1.858009 2.784918 2.958083 6.203905 5.782252 5.530213 7.216247 6.841642 7.673074 0.000000 3.679005 5.018276 3.052090 4.034135 3.394230 4.146638 3.362480 4.097859 2.168118 4.387276 5.288246 3.436311 3.093192 3.902938 3.714882 4.193094 3.646991 3.053078 2.186190 1.815542 2.119037 6.251592 5.797713 5.626613 6.907976 6.647131 7.302151 0.983306 0.000000 3.026601 4.224330 1.972005 3.399872 3.347753 4.220060 3.093490 3.765741 3.355348 4.546197 5.297502 4.297332 3.767791 4.009282 4.343327 3.550993 2.785460 3.093535 2.218897 3.047365 2.897660 5.423049 4.945795 4.812018 6.668856 6.202744 7.097659 0.969428 1.524291 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7209,1.8869,.1591;-2.1151,1.7281,-.132;.0115,1.4427,-.9919;-.4729,3.2653,.3414;-.3116,1.0912,1.2899;-.7322,1.3911,2.1051;1.6764,-1.5864,-1.7702;-.266,-1.5689,-.7044;2.4387,-.4534,1.6132;-.4628,-1.6888,1.1101;-1.406,-1.958,1.1437;2.2976,-2.2345,1.1015;2.4908,-2.0811,.1527;-.4625,-.7147,1.2243;1.3232,-2.2148,1.149;-.2139,-1.3187,-1.654;-.1091,-.3536,-1.6163;2.6421,-1.5556,-1.6264;2.8125,-.607,-1.4456;2.4169,.5175,1.747;1.4723,.7515,1.6436;-3.0135,-.6818,-1.3538;-2.8063,.1846,-.9648;-2.1379,-1.0171,-1.6257;-3.1702,-2.2985,.896;-3.2278,-1.7116,.108;-3.7001,-1.8639,1.5755;2.8907,1.1728,-.9179;2.8453,.9898,.0472;1.9787,1.4247,-1.1289; 0.5031411 0.4151908 0.3145535 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.80D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60448040232 -1012.64379416682 -0.039313764502 -1012.64398338309 -0.000189216269 -1012.64413795034 -0.000154567256 -1012.64414856316 -0.000010612818 -1012.64414954514 -0.000000981976 -1012.64414956816 -0.000000023024 -1012.64414957930 -0.000000011140 -1012.64414957928 0.000000000028 -1012.64414958 9 1.009185005891e+03 -4.558171302856e+03 1.465253623438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2961.500S Tue Aug 1 19:20:28 2023 -24.64708 -24.63948 -24.63439 -19.12221 -19.12197 -19.12112 -19.11809 -19.11584 -19.11563 -19.11159 -19.11138 -19.11092 -6.84372 -1.19268 -1.15255 -1.14556 -1.02248 -1.01443 -1.01047 -1.00795 -1.00349 -0.99986 -0.99535 -0.99307 -0.98376 -0.57302 -0.53849 -0.53060 -0.52822 -0.52613 -0.52202 -0.51972 -0.51678 -0.51518 -0.51127 -0.49350 -0.49069 -0.43325 -0.42740 -0.42337 -0.41529 -0.41168 -0.40543 -0.40300 -0.40024 -0.39920 -0.39480 -0.38524 -0.38080 -0.37810 -0.36632 -0.35244 -0.32422 -0.32229 -0.31938 -0.31821 -0.31722 -0.31593 -0.31463 -0.31334 -0.30840 -0.00410 0.02490 0.02683 0.03050 0.06449 0.06945 0.07695 0.08139 0.08769 0.11339 0.11742 0.12347 0.12545 0.12757 0.13008 0.13406 0.14169 0.15519 0.16596 0.16713 0.16912 0.17369 0.17557 0.18103 0.18405 0.19504 0.20197 0.20406 0.20863 0.21860 0.22020 0.22269 0.22933 0.23541 0.23907 0.24409 0.24831 0.24902 0.25142 0.25430 0.26293 0.26349 0.26731 0.27246 0.27446 0.27941 0.28166 0.28450 0.28687 0.28987 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1.26627 1.28118 1.28330 1.29267 1.29743 1.31496 1.32052 1.32667 1.32967 1.33996 1.34807 1.35224 1.36667 1.37049 1.37396 1.38428 1.40001 1.42300 1.42929 1.43164 1.43448 1.44364 1.45195 1.46153 1.46453 1.47972 1.48966 1.49388 1.49917 1.50947 1.52074 1.53349 1.54075 1.55286 1.55802 1.56293 1.56948 1.58831 1.60495 1.62599 1.63627 1.66053 1.66157 1.67762 1.68903 1.70742 1.71580 1.71996 1.73575 1.75235 1.76076 1.76798 1.77679 1.78933 1.80720 1.81731 1.83536 1.86485 1.88869 1.91546 1.93770 1.95867 1.98603 1.99180 2.01959 2.03716 2.04664 2.06813 2.07611 2.09728 2.11669 2.14064 2.19626 2.19752 2.20426 2.22484 2.23399 2.23643 2.24996 2.26645 2.28360 2.28835 2.30529 2.31021 2.31820 2.33282 2.36687 2.40562 2.53630 2.55868 2.58640 2.67305 2.70862 2.72487 2.72762 2.73963 2.74848 2.75544 2.78446 2.79470 2.80957 2.82210 2.85219 2.85771 2.87002 2.88334 2.89530 2.93820 2.96554 2.98384 3.02141 3.05987 3.09407 3.11407 3.13665 3.16159 3.17415 3.20481 3.21032 3.22883 3.24290 3.25009 3.25119 3.27470 3.28618 3.29300 3.31120 3.31973 3.33526 3.34850 3.36091 3.36866 3.37501 3.39246 3.40929 3.42652 3.43877 3.45446 3.46131 3.46986 3.47226 3.48596 3.49253 3.50472 3.51019 3.51578 3.53843 3.55211 3.56936 3.57878 3.58601 3.58760 3.60264 3.61541 3.62266 3.64632 3.70480 3.77190 3.83614 3.84485 3.89424 3.93295 3.94051 3.95939 3.96740 3.98343 4.01502 4.03259 4.03968 4.09153 4.09983 4.10225 4.11588 4.14513 4.15491 4.16815 4.17540 4.18608 4.19524 4.21303 4.22881 4.24457 4.25245 4.26286 4.28524 4.31474 4.33204 4.34901 4.35546 4.35945 4.38105 4.38934 4.40264 4.44198 4.64729 4.66790 4.67174 4.69206 4.69411 4.70618 4.72525 4.72969 4.74605 4.75775 4.76593 4.77443 4.77737 4.78567 4.79359 4.81029 4.82427 4.85558 4.87261 4.88652 4.89147 4.89795 4.90184 4.90319 4.92517 4.93740 4.96739 4.99055 5.00121 5.01398 5.02021 5.02943 5.03280 5.03652 5.03785 5.03886 5.05332 5.06008 5.07943 5.11560 5.11993 5.15238 5.16444 5.17908 5.19714 5.20015 5.20805 5.22572 5.23462 5.24377 5.25080 5.26878 5.27592 5.27751 5.29128 5.29947 5.30889 5.32050 5.33571 5.34521 5.35187 5.35611 5.36023 5.37445 5.38565 5.39321 5.40021 5.40843 5.42394 5.43155 5.43408 5.43871 5.44309 5.45825 5.46435 5.47775 5.50439 5.51834 5.54724 5.56314 5.58799 5.59394 5.60534 5.60651 5.61130 5.61372 5.62128 5.63573 5.64000 5.64963 5.67315 5.68272 5.69562 5.70358 5.72616 5.73276 5.75126 5.76718 5.81074 5.83247 5.85217 5.86358 5.86870 5.89180 5.89503 5.92530 5.94007 5.95858 5.99034 6.13031 6.44339 6.46912 6.50955 6.53400 6.56840 6.58439 6.65377 6.65648 6.65818 6.66536 6.69003 6.71748 6.75111 6.75312 6.80646 6.86431 6.87634 6.92074 6.93995 6.96315 6.97454 6.98674 7.00046 7.00757 7.01050 7.02284 7.04169 7.04451 7.07473 7.07969 7.08645 7.09419 7.10062 7.11914 7.13357 7.14162 7.15042 7.16022 7.24505 7.32867 7.37160 7.39420 7.42706 7.44709 7.64693 8.05274 8.07688 14.36004 14.37066 14.37518 14.37666 14.38027 14.38156 14.38611 14.38847 14.39064 14.39495 14.39693 14.39943 14.40586 14.41041 14.41257 14.43903 14.44527 14.45722 14.45875 14.46149 14.46554 14.47456 14.47883 14.48820 14.51274 14.58053 14.60799 14.67097 14.68087 14.69130 14.69584 14.70663 14.71649 14.72140 14.73366 14.81294 15.01197 15.06801 15.08858 15.08887 15.09220 15.09710 15.09744 15.10189 15.12112 16.01964 19.34368 19.35643 19.37129 19.38163 19.38739 19.40146 19.40681 19.42279 19.44789 19.50373 19.52728 19.56592 19.60406 19.63517 19.65512 50.01229 50.04547 50.05941 50.06317 50.07012 50.07619 50.07852 50.09698 50.19665 67.00336 67.06619 67.07703 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.337541 -0.514930 -0.490650 -0.560914 -1.015458 0.313692 0.391012 0.402289 0.410039 -0.877288 0.450333 -0.811143 0.416664 0.474359 0.370491 -0.729029 0.316574 -0.820705 0.407841 -0.875815 0.466743 -0.740370 0.343257 0.366572 -0.778013 0.476993 0.286231 -0.737191 0.407222 0.313651 -1.00000 -6.9427 0.0817 3.4713 7.7626 -126.6495 -125.4239 -94.9158 3.5612 -12.4424 0.6430 -10.9864 -9.7608 20.7473 3.5612 -12.4424 0.6430 -88.0042 4.2677 21.4477 -10.6820 29.2626 45.3045 -48.6351 26.9379 -5.5682 1.7209 -2529.0054 -1907.7659 -817.7063 -24.9863 -125.4086 17.9848 28.7343 -77.3417 -21.7200 -843.2675 -604.3991 -426.2253 -32.7513 -0.7811 22.5202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6441496 RMSD=5.863e-09 Dipole=-2.7217719,0.1396044,-1.3782334 Quadrupole=-8.6539068,-5.6167763,14.270683,0.1195005,10.0178021,4.0068115 PG=C01 [X(B1F3H17O9)] 0 -0.9555205844 -1.6810259539 0.3515479165 0 -2.2894029186 -1.2016858259 0.5633288785 0 -0.1270805171 -1.1121226255 1.3755917904 0 -0.9700995914 -3.0834936226 0.5171816832 0 -0.4331498119 -1.275086839 -0.9297340828 0 -0.920755089 -1.682033767 -1.6563325074 0 2.0853869464 1.654771312 1.4281527916 0 0.1485640133 1.7360253458 0.3549931591 0 2.5463896206 -0.3905653635 -1.5578371604 0 -0.0650816765 1.4433981656 -1.4378030009 0 -0.9430505121 1.8654139591 -1.5575561696 0 2.7480468086 1.4560679383 -1.5000234184 0 2.9317397816 1.5060885412 -0.5383691472 0 -0.2470740526 0.4881038174 -1.3105922434 0 1.7857886716 1.6053527319 -1.5633244776 0 0.1759239522 1.7201082546 1.3378654484 0 0.1001172347 0.772753961 1.5394563403 0 3.0251960056 1.4122276442 1.3182131651 0 3.0135457454 0.4335750764 1.3785352102 0 2.3429099568 -1.3435585963 -1.4509734716 0 1.3740871456 -1.3668867561 -1.3149883032 0 -2.6993679564 1.5566226155 1.1387543732 0 -2.6646013898 0.5986046526 0.9780048076 0 -1.7708938437 1.7807887268 1.3403591685 0 -2.6080064061 2.5754006464 -1.440661325 0 -2.7543764737 2.2196224298 -0.5347523893 0 -3.2246568484 2.0933915556 -2.0052964769 0 2.7499819938 -1.4041086089 1.3033671104 0 2.7165523421 -1.4572172298 0.3220656279 0 1.8123444638 -1.4242840357 1.5487625184